GENERAL INFO
Title:
000057525
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35945
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 20 O 3
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:
-998.470163926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.5170
-0.0584
-1.4019
9.6199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.6070
-122.6966
-137.2442
4.7435
-3.8698
0.0815
JOB
|
Energies
Energy
Value
Units
SCF Done:
-998.470158545
Eh
Zero-point correction
0.343454
Eh
Thermal correction to Energy
0.364997
Eh
Thermal correction to Enthalpy
0.365941
Eh
Thermal correction to Gibbs Free Energy
0.291444
Eh
Sum of electronic and zero-point Energies
-998.126705
Eh
Sum of electronic and thermal Energies
-998.105161
Eh
Sum of electronic and thermal Enthalpies
-998.104217
Eh
Sum of electronic and thermal Free Energies
-998.178715
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-53.3235
20.1922
22.9310
34.8376
41.2199
74.2328
80.2658
104.7205
116.4475
128.0202
153.4146
181.2910
183.5294
227.5734
236.6153
266.0762
278.8235
288.3971
297.4281
306.7148
316.3345
358.3003
367.1651
368.9848
376.3471
389.2079
415.3365
428.7188
451.2672
460.4880
485.2556
501.3565
506.2018
537.2304
550.3502
590.2056
621.8608
660.8254
675.4387
703.3493
749.9482
759.4970
778.9113
806.1153
829.7111
837.1608
844.5820
845.7576
853.5429
869.6852
947.6436
967.2685
972.1641
977.0735
987.9835
993.4062
999.3965
1024.9212
1034.4817
1037.3386
1041.4032
1059.6363
1082.3363
1089.1605
1122.0975
1140.8971
1154.8055
1168.6500
1209.0787
1226.9982
1241.6533
1262.4482
1264.6481
1275.6064
1297.0954
1325.7541
1339.8466
1360.0251
1362.7662
1383.9895
1390.0032
1396.5168
1400.4958
1402.7540
1408.9631
1446.2881
1454.7524
1455.8965
1457.9957
1460.1285
1461.5797
1470.0420
1471.7930
1473.2265
1480.5496
1488.9936
1523.6093
1542.4732
1576.1473
1597.1081
1615.9241
1631.2509
1693.9516
2960.5334
2965.8424
2976.8546
2988.7045
2990.2071
2992.9851
3032.4085
3035.4492
3035.9952
3056.6914
3064.3810
3071.0421
3073.1280
3083.0207
3089.4368
3090.4580
3125.2201
3135.1960
3161.6034
3196.6980
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.5201
-0.2340
-1.3611
9.6198
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.3064
-123.0128
-137.1833
6.0210
3.7372
-0.3374
Report data
This HTML file