GENERAL INFO
Title:
/Diels_Alder add-h9-ma-b3lyp-b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29291
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C18H12O3
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
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
MIXMALEIC
Eps= 26.700000
Eps(inf)= 2.420000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.115609111
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8174
0.0659
0.0220
5.8179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5703
-122.1510
-120.5929
-15.4233
-0.1044
0.0327
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.115609111
Eh
Zero-point correction
0.249567
Eh
Thermal correction to Energy
0.266211
Eh
Thermal correction to Enthalpy
0.267155
Eh
Thermal correction to Gibbs Free Energy
0.203388
Eh
Sum of electronic and zero-point Energies
-918.866042
Eh
Sum of electronic and thermal Energies
-918.849399
Eh
Sum of electronic and thermal Enthalpies
-918.848454
Eh
Sum of electronic and thermal Free Energies
-918.912221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3102
42.0990
60.4632
61.6725
65.2970
84.9950
123.5239
126.8551
172.5990
238.6794
240.1520
273.8503
294.0417
382.9058
397.4518
400.5424
402.5616
476.3281
486.0571
500.0589
536.6825
563.0314
583.7561
614.8267
637.6128
638.9211
648.4168
660.7659
693.4082
743.7959
750.7029
761.4558
765.0977
769.5726
770.1395
826.3132
843.4884
852.3036
868.1100
878.6412
880.8068
907.9014
909.1939
917.5023
927.5554
965.0474
981.2333
985.3204
998.9271
1002.2209
1027.9130
1029.6296
1053.3620
1076.8809
1126.2767
1165.9292
1175.0658
1195.8255
1196.6974
1216.9050
1247.0564
1286.8698
1294.3189
1307.0812
1329.8270
1334.0540
1381.6942
1413.9709
1415.3251
1421.8500
1481.6954
1482.4172
1513.3031
1574.5647
1585.3517
1615.2086
1629.8572
1660.8538
1663.0180
1791.5575
1870.5423
3161.5246
3162.7714
3163.6952
3164.4384
3167.1024
3169.8905
3178.9093
3180.8102
3190.4363
3191.5720
3250.4577
3268.4195
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8174
0.0659
0.0220
5.8179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5703
-122.1510
-120.5929
-15.4233
-0.1044
0.0327
Report data
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