GENERAL INFO
Title:
mandestrobin_CONF37_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233720
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.62919134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9289
-0.1022
1.8236
2.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.5084
-133.2103
-132.4647
0.8225
5.7724
4.8190
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.62919134
Eh
Zero-point correction
0.384384
Eh
Thermal correction to Energy
0.408039
Eh
Thermal correction to Enthalpy
0.408983
Eh
Thermal correction to Gibbs Free Energy
0.328047
Eh
Sum of electronic and zero-point Energies
-1018.244807
Eh
Sum of electronic and thermal Energies
-1018.221152
Eh
Sum of electronic and thermal Enthalpies
-1018.220208
Eh
Sum of electronic and thermal Free Energies
-1018.301144
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1981
24.6415
32.9435
40.1850
45.3010
47.2175
64.9176
80.8219
93.4003
103.6144
128.9685
134.2775
139.5581
150.7843
165.1371
184.9949
204.8432
227.5653
250.6681
262.1855
289.6189
319.4407
320.8259
334.2033
343.4284
385.6807
440.6143
454.7721
463.8527
465.8105
500.1820
522.5494
543.7502
562.0940
579.4987
601.4775
612.4406
645.1173
669.7939
725.9918
730.3400
743.4478
768.9665
785.2884
794.6521
814.0786
858.8150
861.3679
875.7455
889.9790
914.2026
948.0025
949.8494
972.5536
1001.3309
1003.9937
1009.1122
1027.9494
1031.8615
1037.4768
1057.2992
1061.8479
1074.4749
1089.7536
1110.1537
1131.3734
1144.6928
1158.3609
1178.2611
1179.0216
1185.6814
1193.9067
1201.1869
1213.5275
1227.7698
1239.2938
1257.4887
1269.0804
1276.7457
1283.2906
1316.5101
1328.5449
1344.2836
1345.9660
1406.4187
1414.1390
1416.9544
1419.7537
1440.4259
1450.5225
1474.6862
1477.8465
1484.8857
1486.0666
1486.4091
1488.5340
1489.3312
1502.8558
1507.5609
1508.5047
1521.4241
1532.7984
1546.0235
1568.3782
1620.1251
1622.1890
1646.0420
1649.8691
1734.2138
2995.3036
3018.2367
3019.6518
3020.7517
3025.0036
3050.2159
3055.3655
3067.1135
3072.4989
3078.4411
3088.4093
3098.1411
3102.3640
3118.4860
3132.6695
3150.6207
3157.2760
3166.7262
3170.6706
3181.1065
3189.5443
3189.9659
3612.7309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9289
-0.1022
1.8236
2.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.5084
-133.2103
-132.4647
0.8225
5.7724
4.8190
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.62919134
Eh
Energy
Value
Units
HF
-1018.6291913
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9289
-0.1022
1.8236
2.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.5085
-133.2103
-132.4648
0.8225
5.7724
4.8190
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.62919134
Eh
Energy
Value
Units
HF
-1018.6291913
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9289
-0.1022
1.8236
2.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.5085
-133.2103
-132.4648
0.8225
5.7724
4.8190
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.69906055
Eh
Energy
Value
Units
HF
-1018.6990606
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9851
-0.0820
1.8262
2.6986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.7659
-133.1524
-132.5408
1.1230
5.7722
4.8895
Report data
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