GENERAL INFO
Title:
000107120
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86181
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 16 O 1
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:
-655.521815493
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3810
-1.4194
0.2866
2.0010
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.5850
-98.0554
-91.6984
5.7888
-5.4314
11.8270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.521794571
Eh
Zero-point correction
0.265813
Eh
Thermal correction to Energy
0.280384
Eh
Thermal correction to Enthalpy
0.281328
Eh
Thermal correction to Gibbs Free Energy
0.221515
Eh
Sum of electronic and zero-point Energies
-655.255982
Eh
Sum of electronic and thermal Energies
-655.241411
Eh
Sum of electronic and thermal Enthalpies
-655.240467
Eh
Sum of electronic and thermal Free Energies
-655.300279
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6636
27.0578
41.4817
59.4290
75.2122
129.8482
185.3405
192.9534
233.9304
257.1589
292.4330
338.5954
402.8549
403.3937
417.2519
438.0138
500.5891
529.9701
566.3996
614.3678
617.6307
618.4983
702.8732
705.1607
744.0603
764.4958
774.9288
825.6095
847.7199
850.8661
857.4271
912.5762
919.9953
965.9473
971.3188
975.9170
988.8753
990.0877
992.2800
993.7705
997.9831
1007.0309
1026.7874
1032.2292
1057.7275
1077.0340
1085.4328
1130.0415
1171.5802
1172.1958
1187.2843
1188.4829
1199.8901
1212.7826
1217.6889
1267.3261
1301.6789
1318.3502
1327.4435
1343.2772
1353.8048
1369.4781
1381.7189
1386.4760
1439.8217
1442.0507
1467.7663
1470.3292
1483.5569
1484.3395
1591.9672
1594.0586
1613.4330
1614.4083
2961.2285
2972.5415
2988.3163
3044.8920
3068.1322
3111.1563
3112.6378
3112.9881
3115.2436
3130.5469
3131.6362
3142.1858
3143.0868
3161.5295
3162.5061
3560.2199
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3329
-1.4930
0.0131
2.0015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.2734
-102.5401
-87.3545
-6.3351
-3.8546
-9.7663
Report data
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