GENERAL INFO
Title:
000108315
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86076
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 22 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:
-658.160471977
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6636
-1.1622
-1.0923
1.7275
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.6418
-92.3094
-94.0995
-2.1698
-4.3426
-2.1180
JOB
|
Energies
Energy
Value
Units
SCF Done:
-658.160409774
Eh
Zero-point correction
0.322190
Eh
Thermal correction to Energy
0.340026
Eh
Thermal correction to Enthalpy
0.340970
Eh
Thermal correction to Gibbs Free Energy
0.274965
Eh
Sum of electronic and zero-point Energies
-657.838220
Eh
Sum of electronic and thermal Energies
-657.820384
Eh
Sum of electronic and thermal Enthalpies
-657.819440
Eh
Sum of electronic and thermal Free Energies
-657.885445
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6245
38.3911
52.3465
54.9499
66.9294
80.2582
120.0855
127.1159
145.5640
177.9145
191.7340
198.0446
214.0504
254.0375
281.4332
314.7008
345.3155
365.7736
370.5805
380.6018
418.1611
453.1667
485.5928
499.9662
537.1662
555.3162
613.7380
632.6171
724.7441
786.9594
793.0636
814.3098
856.8992
889.9800
898.9993
919.5566
949.8644
950.9540
963.8742
970.9818
1011.7806
1014.8744
1051.1361
1072.8401
1078.9111
1079.8881
1084.4941
1091.5197
1117.7502
1134.8610
1145.0452
1166.8708
1176.4857
1228.2112
1233.9686
1243.0974
1266.7082
1275.3615
1288.0056
1308.1775
1313.9648
1327.1667
1334.3954
1345.3285
1364.5220
1384.9190
1389.6390
1398.2826
1401.2770
1443.3854
1453.6670
1461.3620
1462.0506
1466.1228
1471.3715
1472.1561
1473.2615
1479.1117
1480.8739
1481.7378
1489.4406
1636.2848
1691.3273
2950.0804
2960.2292
2963.9936
2964.7168
2968.3188
2971.8934
2975.5994
2995.8918
2999.4378
3015.8021
3026.9352
3031.3954
3034.0331
3043.9628
3064.8164
3065.6421
3087.4946
3092.5709
3095.6330
3100.4086
3102.3521
3105.7156
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5791
1.2472
-1.0460
1.7277
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.2850
-92.6548
-94.1462
-1.8500
4.0065
2.4924
Report data
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