GENERAL INFO
Title:
benomyl_CONF59_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251588
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18N4O3
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:
-989.413604025
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2292
2.6456
0.4726
2.6973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1796
-128.7336
-126.5022
2.1268
6.1563
0.3233
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413604025
Eh
Zero-point correction
0.316751
Eh
Thermal correction to Energy
0.336791
Eh
Thermal correction to Enthalpy
0.337735
Eh
Thermal correction to Gibbs Free Energy
0.265943
Eh
Sum of electronic and zero-point Energies
-989.096853
Eh
Sum of electronic and thermal Energies
-989.076813
Eh
Sum of electronic and thermal Enthalpies
-989.075869
Eh
Sum of electronic and thermal Free Energies
-989.147661
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3982
30.4908
48.7959
56.5339
65.3877
79.0737
84.4158
96.4546
125.8200
137.0708
161.5321
185.0410
214.2326
249.4764
252.8560
263.3087
270.8434
299.3491
309.1789
324.6062
348.5418
393.1602
412.6456
416.7841
433.8313
531.0454
551.6190
570.0280
586.6261
632.0203
649.8565
698.6275
727.9330
732.3482
743.8114
752.0161
757.8957
761.4784
773.6681
793.3269
798.7499
853.5999
865.7031
866.5514
893.3429
937.1620
952.4757
954.3634
983.2604
994.1064
995.2850
1035.2831
1044.0821
1062.7003
1097.3279
1118.6068
1132.4505
1146.5243
1168.0456
1171.0056
1176.2012
1200.4351
1206.6508
1222.0331
1260.0322
1270.1962
1281.3638
1293.6202
1309.8451
1326.9509
1344.5106
1351.0983
1386.2779
1395.6960
1398.7116
1403.9834
1409.7238
1465.2116
1470.2815
1474.4228
1477.1406
1479.3326
1479.7487
1481.7983
1491.9664
1495.6862
1507.0156
1565.1614
1593.1075
1629.4825
1637.6528
1658.6298
1690.2610
3008.6624
3013.4239
3016.8587
3035.9077
3050.5532
3055.0567
3071.0349
3075.4659
3079.0617
3115.7895
3128.7782
3160.0379
3180.9341
3193.8316
3205.6902
3256.7942
3383.5281
3561.4344
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2292
2.6456
0.4726
2.6973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1796
-128.7336
-126.5022
2.1268
6.1563
0.3233
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413604025
Eh
Energy
Value
Units
HF
-989.413604
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2292
2.6456
0.4726
2.6973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1795
-128.7336
-126.5022
2.1268
6.1563
0.3233
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413604025
Eh
Energy
Value
Units
HF
-989.413604
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2292
2.6456
0.4726
2.6973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1795
-128.7336
-126.5022
2.1268
6.1563
0.3233
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.481975771
Eh
Energy
Value
Units
HF
-989.4819758
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0840
2.5640
0.4039
2.5970
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3537
-129.1416
-126.0247
2.2184
6.1782
0.2461
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