GENERAL INFO
Title:
000119534
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90168
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 12 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-842.491052345
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3318
0.5550
0.0621
1.4441
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.5401
-101.1849
-123.8947
-7.4181
-2.4040
-5.0117
JOB
|
Energies
Energy
Value
Units
SCF Done:
-842.491031585
Eh
Zero-point correction
0.245126
Eh
Thermal correction to Energy
0.259685
Eh
Thermal correction to Enthalpy
0.260629
Eh
Thermal correction to Gibbs Free Energy
0.204398
Eh
Sum of electronic and zero-point Energies
-842.245905
Eh
Sum of electronic and thermal Energies
-842.231347
Eh
Sum of electronic and thermal Enthalpies
-842.230403
Eh
Sum of electronic and thermal Free Energies
-842.286633
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.2180
83.6368
113.3151
165.9250
194.4923
204.9409
218.5083
229.4176
254.8223
262.1437
304.4600
352.6029
368.6157
376.2181
413.3282
425.9295
469.1606
490.7700
509.7864
522.0750
526.2756
552.3156
566.2718
586.1536
610.0797
655.6767
678.5654
697.8732
718.0275
754.8561
773.1987
779.0506
802.1525
826.7195
856.6056
864.7903
882.6670
898.5804
924.2241
935.6020
959.9921
972.5032
980.6072
986.4053
988.8028
1009.0387
1032.1429
1057.1290
1093.6463
1121.6311
1149.4347
1164.5085
1176.9659
1183.6883
1193.2827
1197.0554
1223.8109
1229.4196
1238.4619
1252.6414
1271.8432
1316.6503
1357.9646
1373.2116
1374.0196
1381.3294
1413.5844
1424.9773
1441.6274
1455.5365
1477.0669
1496.9397
1518.6474
1561.3888
1599.4546
1610.8728
1623.7690
1653.4639
2949.3947
2957.9273
3118.1495
3122.0830
3127.1361
3132.3468
3141.8533
3143.1710
3155.3455
3156.3095
3565.7071
3567.0050
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3576
-0.4893
-0.0578
1.4442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.2374
-102.2651
-123.5296
6.6302
2.2348
-5.7362
Report data
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