GENERAL INFO
Title:
000106827
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86326
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-581.782836515
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2410
2.5944
1.7952
3.3903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1518
-88.3725
-87.0240
-9.6618
-4.9979
-3.3348
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.782795069
Eh
Zero-point correction
0.294135
Eh
Thermal correction to Energy
0.310434
Eh
Thermal correction to Enthalpy
0.311378
Eh
Thermal correction to Gibbs Free Energy
0.250024
Eh
Sum of electronic and zero-point Energies
-581.488660
Eh
Sum of electronic and thermal Energies
-581.472361
Eh
Sum of electronic and thermal Enthalpies
-581.471417
Eh
Sum of electronic and thermal Free Energies
-581.532771
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6815
46.7052
63.6194
90.9610
110.1180
126.3452
133.6170
142.3011
172.2730
194.5807
206.7556
223.5422
238.3070
261.2114
311.5778
360.4447
376.9745
402.3592
417.8263
443.0657
489.1044
496.5211
533.4694
578.9578
612.4602
653.3059
805.4198
821.8021
826.8828
864.2527
882.3551
902.1116
919.4961
945.0364
950.6052
954.6158
996.6784
1007.5121
1010.8771
1025.7912
1032.3335
1046.3501
1064.8376
1087.1051
1113.6387
1130.0607
1163.8717
1174.5636
1181.4111
1203.0197
1236.0320
1254.4484
1287.7027
1293.4849
1300.7757
1317.4232
1325.3736
1341.3249
1355.9596
1364.8340
1368.0804
1384.5812
1386.5433
1393.1601
1441.9267
1453.7255
1454.8735
1460.0372
1469.9318
1470.9103
1472.3613
1476.7242
1477.1403
1581.1293
1652.4943
1691.8265
2944.6713
2955.2463
2958.0532
2969.9316
2971.8051
2972.3037
2976.8558
2980.8546
2998.3261
3028.7984
3059.6288
3063.2259
3068.2505
3070.0051
3075.7345
3077.6111
3085.9784
3089.2531
3102.5750
3122.5262
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2881
-2.9057
1.1795
3.3902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.5930
-89.3823
-85.7394
-10.7145
2.7518
2.8507
Report data
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