GENERAL INFO
Title:
000057766
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35758
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 18 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:
-806.990168670
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2666
4.3210
-0.6425
4.3766
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.0674
-103.5215
-106.1145
-2.0697
-2.4632
2.2209
JOB
|
Energies
Energy
Value
Units
SCF Done:
-806.990093483
Eh
Zero-point correction
0.291590
Eh
Thermal correction to Energy
0.310789
Eh
Thermal correction to Enthalpy
0.311733
Eh
Thermal correction to Gibbs Free Energy
0.241914
Eh
Sum of electronic and zero-point Energies
-806.698504
Eh
Sum of electronic and thermal Energies
-806.679305
Eh
Sum of electronic and thermal Enthalpies
-806.678361
Eh
Sum of electronic and thermal Free Energies
-806.748180
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1965
30.5864
46.9347
54.5934
69.7327
73.4607
89.7489
94.2553
107.0547
145.7720
160.9325
199.4540
220.9158
244.1337
265.9124
276.0848
303.3309
313.3704
343.1804
365.7638
376.9144
383.9503
434.7569
502.6061
534.7996
545.6631
554.7506
573.0015
578.8375
655.8128
663.2612
727.9979
736.8384
770.4827
779.2324
798.8969
827.0446
887.9127
900.1973
909.9352
925.2647
935.7390
941.1464
952.6270
954.7054
961.4615
985.5730
1000.7356
1019.9542
1028.1385
1075.9546
1105.2308
1111.1741
1111.9304
1135.9611
1163.5870
1192.4504
1202.9690
1206.5097
1246.4659
1247.8484
1276.5992
1284.9808
1287.7603
1298.7702
1305.5036
1319.9695
1361.6015
1399.7590
1405.6888
1421.1796
1424.3695
1434.6587
1446.3469
1454.9017
1463.2569
1472.5403
1473.9729
1487.1586
1595.5914
1610.9224
1619.1146
1639.2770
1656.1827
2969.6356
2986.4525
2994.1276
3007.2148
3028.2317
3064.5282
3066.9068
3083.6666
3085.1766
3090.6453
3098.8585
3099.2916
3104.9066
3142.5167
3155.4385
3197.4585
3198.4674
3401.6371
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3707
4.3288
0.5316
4.3771
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.5062
-104.5316
-105.9705
1.1174
-2.5796
-1.4477
Report data
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