GENERAL INFO
Title:
/Diels_Alder ma9-gp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29324
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C15H12
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - 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:
-579.003444250
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0547
0.3612
0.0007
0.3653
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2746
-78.1575
-95.3017
-0.0256
-0.0002
0.0027
JOB
|
Energies
Energy
Value
Units
SCF Done:
-579.003444250
Eh
Zero-point correction
0.220948
Eh
Thermal correction to Energy
0.232236
Eh
Thermal correction to Enthalpy
0.233180
Eh
Thermal correction to Gibbs Free Energy
0.183504
Eh
Sum of electronic and zero-point Energies
-578.782496
Eh
Sum of electronic and thermal Energies
-578.771209
Eh
Sum of electronic and thermal Enthalpies
-578.770264
Eh
Sum of electronic and thermal Free Energies
-578.819940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.4555
105.5794
112.6244
145.0489
235.4456
251.7615
295.3339
349.9563
398.3407
404.5641
426.6972
483.7200
504.0403
530.1418
544.3115
566.1845
598.8345
616.5764
654.7161
698.9210
742.8403
750.4244
765.4883
785.9193
832.6771
849.1337
859.2238
873.1521
900.0368
918.0248
969.9695
973.7080
990.7619
991.1831
1024.1349
1042.3494
1044.0697
1049.5485
1080.9610
1129.8238
1179.9339
1191.2877
1211.9010
1216.8640
1258.1673
1285.0893
1307.4264
1352.9535
1370.4590
1403.6371
1412.2064
1420.0941
1435.0961
1476.9316
1480.9262
1493.1972
1497.6336
1526.5432
1564.7575
1593.9272
1616.6399
1658.1777
1665.7255
3025.0327
3067.4574
3147.6947
3154.4153
3157.3101
3159.2410
3167.8570
3168.4461
3183.8365
3184.5963
3202.5387
3209.3944
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0547
0.3612
0.0007
0.3653
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2746
-78.1575
-95.3017
-0.0256
-0.0002
0.0027
Report data
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