GENERAL INFO
Title:
/Diels_Alder add-h9-ma-mixm
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29292
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:
-919.115609116
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8168
-0.0712
0.0001
5.8173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5766
-122.1337
-120.5942
-15.4129
0.0101
0.0045
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.115609116
Eh
Zero-point correction
0.249570
Eh
Thermal correction to Energy
0.266211
Eh
Thermal correction to Enthalpy
0.267156
Eh
Thermal correction to Gibbs Free Energy
0.203408
Eh
Sum of electronic and zero-point Energies
-918.866040
Eh
Sum of electronic and thermal Energies
-918.849398
Eh
Sum of electronic and thermal Enthalpies
-918.848453
Eh
Sum of electronic and thermal Free Energies
-918.912201
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4335
42.2519
60.9089
61.6723
65.3788
85.0310
123.6019
126.7983
172.7610
238.6805
240.1477
273.8473
293.9430
382.9188
397.4611
400.5397
402.5665
476.3306
486.0578
500.0630
536.6841
563.0297
583.7584
614.8217
637.6086
638.9156
648.4774
660.7684
693.4085
743.7947
750.7028
761.4458
765.0695
769.5689
770.1383
826.3022
843.5331
852.3042
868.1103
878.6356
880.8307
907.9107
909.2001
917.5023
927.5577
965.1081
981.2320
985.3253
998.9173
1002.2211
1027.9113
1029.6310
1053.3560
1076.9054
1126.2736
1165.9309
1175.0678
1195.8224
1196.7012
1216.9019
1247.0611
1286.8751
1294.3141
1307.0814
1329.8745
1334.0675
1381.6971
1413.9694
1415.3139
1421.8501
1481.6963
1482.4184
1513.3039
1574.5665
1585.3522
1615.2230
1629.9121
1660.8628
1663.0264
1791.5782
1870.5544
3161.5258
3162.7719
3163.7004
3164.4395
3167.0992
3169.8949
3178.9047
3180.8130
3190.4321
3191.5718
3250.4512
3268.4098
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8168
-0.0712
0.0001
5.8173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5767
-122.1337
-120.5942
-15.4129
0.0101
0.0045
Report data
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