GENERAL INFO
Title:
mandestrobin_CONF21_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233708
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H23NO3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.64559070
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2310
0.1131
3.4407
3.6561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6706
-127.9039
-132.4708
0.6239
12.1936
9.1478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.64559070
Eh
Zero-point correction
0.383884
Eh
Thermal correction to Energy
0.407384
Eh
Thermal correction to Enthalpy
0.408328
Eh
Thermal correction to Gibbs Free Energy
0.328671
Eh
Sum of electronic and zero-point Energies
-1018.261707
Eh
Sum of electronic and thermal Energies
-1018.238207
Eh
Sum of electronic and thermal Enthalpies
-1018.237263
Eh
Sum of electronic and thermal Free Energies
-1018.316920
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2863
29.3728
33.2087
50.5552
53.1790
63.7893
75.2830
86.3205
102.9799
112.5452
130.6475
135.9250
148.0552
157.5880
164.8658
203.5979
210.4918
226.8345
242.0784
257.7780
289.9240
319.6991
324.2289
331.1648
342.7961
386.1584
439.9577
456.2259
462.1964
467.6535
496.5125
513.3533
535.6005
555.5473
563.1934
602.0490
608.1772
641.8717
665.2382
724.0027
728.5003
746.0445
767.5402
786.0017
795.3233
817.2837
856.6765
864.9339
873.2745
892.2243
922.3905
946.3279
955.9192
976.3753
993.0788
1000.1680
1010.9124
1017.1048
1021.1484
1035.8800
1055.8095
1060.4156
1069.7299
1076.7119
1097.0845
1125.3136
1146.7770
1151.3319
1169.3407
1181.5709
1182.6847
1186.2556
1197.6334
1213.3325
1224.2007
1238.3342
1253.6926
1259.4880
1271.4592
1287.2440
1311.0242
1333.3776
1337.3694
1344.9043
1396.0670
1404.1297
1409.6811
1413.3812
1427.7571
1445.9926
1462.7008
1465.7965
1470.7449
1470.9486
1472.4724
1477.6161
1479.8768
1485.3986
1489.1835
1492.2763
1519.3311
1521.6485
1532.1694
1553.2307
1611.1791
1617.3292
1622.7184
1641.8632
1643.1790
3010.3276
3021.9354
3028.2018
3041.3242
3046.0713
3057.5957
3071.0612
3074.9938
3080.8237
3088.4103
3103.3767
3104.2182
3109.2581
3128.5036
3152.8844
3157.7962
3167.4212
3174.6584
3175.0042
3185.1454
3194.1182
3195.7198
3599.8892
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2310
0.1131
3.4407
3.6561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6706
-127.9039
-132.4708
0.6239
12.1936
9.1478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.64559070
Eh
Energy
Value
Units
HF
-1018.6455907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2310
0.1131
3.4407
3.6561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6706
-127.9039
-132.4708
0.6239
12.1936
9.1478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.64559070
Eh
Energy
Value
Units
HF
-1018.6455907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2310
0.1131
3.4407
3.6561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6706
-127.9039
-132.4708
0.6239
12.1936
9.1478
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.71365243
Eh
Energy
Value
Units
HF
-1018.7136524
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3323
0.1036
3.5023
3.7486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.8250
-127.8765
-132.4461
0.9190
12.3041
9.2391
Report data
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