GENERAL INFO
Title:
000232504
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/139143
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C17H25ClO2
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:
-1272.15050333
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7979
-0.2967
1.4357
1.6691
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0083
-128.8114
-133.2794
-5.3211
-9.0167
3.2076
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.15049633
Eh
Zero-point correction
0.381165
Eh
Thermal correction to Energy
0.403925
Eh
Thermal correction to Enthalpy
0.404869
Eh
Thermal correction to Gibbs Free Energy
0.324367
Eh
Sum of electronic and zero-point Energies
-1271.769331
Eh
Sum of electronic and thermal Energies
-1271.746572
Eh
Sum of electronic and thermal Enthalpies
-1271.745627
Eh
Sum of electronic and thermal Free Energies
-1271.826129
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.1651
16.2995
29.9212
35.5195
39.7728
55.0164
60.5084
77.0076
97.5499
102.2510
124.0693
138.2243
141.4611
171.2816
204.2131
214.1284
230.2186
232.9089
242.0665
255.3345
259.4528
300.8360
311.4576
350.2329
411.9126
421.4647
426.7124
432.0351
474.6243
507.1189
520.9516
583.1699
634.4091
674.6184
699.1539
725.7123
737.0120
743.7707
754.5110
778.7320
806.9674
824.4318
835.5579
856.0095
881.0657
886.8504
892.2375
918.9171
939.8444
967.9077
972.1715
997.6307
1006.7615
1014.0715
1031.7760
1033.8391
1042.5832
1063.6003
1072.0596
1088.7886
1098.9312
1099.5225
1121.5902
1123.3310
1133.0808
1168.4303
1174.3662
1199.5187
1220.8598
1226.8680
1239.4379
1248.6768
1259.4882
1269.5417
1280.3110
1285.5935
1290.9732
1300.3729
1307.4937
1325.7658
1332.3117
1350.0705
1353.6305
1362.6010
1366.5941
1373.5821
1388.1193
1392.0801
1420.0514
1458.2154
1460.1816
1461.9391
1466.0304
1470.4495
1474.4975
1476.7825
1478.4503
1479.1796
1482.5584
1486.3280
1487.7787
1565.6759
1598.7896
1602.6139
2938.9640
2949.1107
2954.1262
2957.1736
2966.8904
2966.9979
2971.7638
2972.0128
2981.7258
2990.1787
3007.6687
3010.4227
3013.3396
3028.8171
3036.1082
3049.0413
3068.4433
3069.3290
3070.7840
3071.2631
3074.3745
3141.2955
3154.5699
3167.8031
3178.3004
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7939
0.2508
-1.4465
1.6690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6459
-128.6845
-133.9064
5.4038
8.9959
2.9579
Report data
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