GENERAL INFO
Title:
000064813
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38845
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 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:
-577.233167802
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5695
-2.3990
0.1439
4.3032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.2713
-71.3940
-78.5837
-3.2441
6.7291
-2.7973
JOB
|
Energies
Energy
Value
Units
SCF Done:
-577.233182432
Eh
Zero-point correction
0.221602
Eh
Thermal correction to Energy
0.235109
Eh
Thermal correction to Enthalpy
0.236053
Eh
Thermal correction to Gibbs Free Energy
0.180245
Eh
Sum of electronic and zero-point Energies
-577.011581
Eh
Sum of electronic and thermal Energies
-576.998074
Eh
Sum of electronic and thermal Enthalpies
-576.997130
Eh
Sum of electronic and thermal Free Energies
-577.052938
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.9445
43.2677
48.8183
82.4084
109.0851
171.1665
186.8970
220.5165
240.7869
245.8917
276.4815
330.6539
343.6558
408.6068
413.5734
440.8682
512.4793
536.7216
633.4741
644.3658
706.2556
740.5296
786.8786
815.8512
818.7397
838.2943
877.0589
908.3051
923.8682
936.4568
963.1442
988.2204
1003.8484
1052.7118
1085.4080
1113.1885
1120.4946
1129.6383
1156.7216
1180.1718
1201.6486
1215.7902
1231.3767
1243.9575
1289.8954
1308.9953
1324.6641
1379.9708
1387.4455
1396.9797
1417.5742
1437.1573
1467.1511
1467.6644
1472.8326
1473.3163
1477.3401
1503.1563
1584.8606
1623.8164
1642.5202
2830.3516
2936.1459
2958.4368
2970.1531
2994.0584
3037.0979
3045.9537
3089.1444
3099.0202
3112.1221
3124.7642
3127.6470
3159.8432
3166.5909
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6015
-2.3522
-0.1169
4.3032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.8636
-70.9870
-79.1419
-4.3112
6.4428
-1.8904
Report data
This HTML file