GENERAL INFO
Title:
000111465
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88460
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 Cl 2 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:
-1655.61184690
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0445
1.3692
-1.0161
1.9996
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.0031
-127.7514
-126.4511
-6.2986
0.1815
2.0912
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1655.61174642
Eh
Zero-point correction
0.375166
Eh
Thermal correction to Energy
0.397634
Eh
Thermal correction to Enthalpy
0.398578
Eh
Thermal correction to Gibbs Free Energy
0.319116
Eh
Sum of electronic and zero-point Energies
-1655.236580
Eh
Sum of electronic and thermal Energies
-1655.214113
Eh
Sum of electronic and thermal Enthalpies
-1655.213169
Eh
Sum of electronic and thermal Free Energies
-1655.292631
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.8230
9.6511
21.3824
28.7688
42.9168
46.3008
56.1756
58.4894
73.6782
96.1231
121.0635
151.1380
158.9697
165.6800
182.7124
200.4994
206.1744
208.2844
213.3562
234.3530
240.2079
279.7096
299.8583
324.6669
333.1597
375.6619
409.2295
419.4255
429.8530
489.6842
513.9562
529.6509
543.3982
558.3426
662.2671
669.5935
733.7708
769.3059
800.3870
814.7451
836.2823
857.0739
884.2840
893.7608
895.5850
922.3092
933.3994
979.3159
988.1201
989.6291
1017.3165
1024.2407
1039.7835
1045.5322
1048.0642
1055.8733
1060.5186
1068.6942
1103.2491
1123.0892
1137.6776
1154.4227
1161.4549
1170.4989
1174.1332
1204.4984
1208.0579
1216.2481
1227.9765
1239.6231
1251.4216
1273.4062
1279.8711
1285.1655
1286.9006
1297.7779
1298.3645
1319.9880
1338.9526
1340.4046
1346.5011
1355.6184
1363.3920
1365.0544
1381.6856
1386.9500
1391.4595
1399.1381
1418.9320
1422.7236
1461.8529
1466.8543
1470.6279
1473.1079
1475.1943
1478.5356
1480.1973
1483.3692
1488.5721
1491.0100
2926.7550
2928.2018
2943.9525
2957.2635
2961.0160
2965.7803
2970.1253
2972.3058
2976.4386
2981.2534
2987.8381
3006.5801
3011.6262
3016.2553
3017.9937
3039.8315
3040.4124
3068.1753
3070.2981
3073.2478
3074.1002
3075.7725
3076.2133
3162.7370
3168.3832
3500.1617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0510
-1.3004
-1.0965
1.9995
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6940
-127.0285
-126.6057
-6.4502
-1.3056
-2.1257
Report data
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