GENERAL INFO
Title:
000105756
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86635
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 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:
-660.556992276
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3325
-1.5633
-0.3864
2.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.3298
-99.8293
-93.7016
11.6633
1.8104
-1.6889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.556974685
Eh
Zero-point correction
0.366151
Eh
Thermal correction to Energy
0.386135
Eh
Thermal correction to Enthalpy
0.387080
Eh
Thermal correction to Gibbs Free Energy
0.314117
Eh
Sum of electronic and zero-point Energies
-660.190824
Eh
Sum of electronic and thermal Energies
-660.170839
Eh
Sum of electronic and thermal Enthalpies
-660.169895
Eh
Sum of electronic and thermal Free Energies
-660.242858
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6085
28.1043
32.5403
34.3868
49.6291
67.4090
82.5306
89.7861
107.8386
138.3141
143.4319
154.5427
155.0568
167.9905
208.3917
212.3220
234.6381
242.6709
287.0161
301.1140
355.3162
389.7222
411.7797
459.7978
473.0722
510.0932
550.4099
645.5479
722.2179
733.5762
760.2300
793.7825
805.0869
821.0068
835.6187
886.8632
910.7825
916.7567
938.9481
951.8970
974.6842
1003.6592
1011.8022
1021.1751
1036.0216
1058.7450
1071.1208
1078.4190
1082.3652
1084.8108
1098.6856
1136.6750
1140.1999
1151.4867
1178.3360
1182.8480
1216.4797
1218.8639
1244.9136
1252.4670
1257.7858
1274.2252
1284.1487
1289.0267
1291.5824
1296.7865
1316.4704
1331.3001
1334.8987
1343.1660
1356.8034
1359.1323
1375.4865
1377.7625
1394.2589
1397.9954
1446.7090
1455.2445
1461.8029
1464.6124
1468.4000
1469.5164
1472.2700
1472.6143
1475.0844
1481.8256
1483.3223
1484.1215
1489.5545
1490.4228
1643.0685
2944.6416
2951.1257
2952.1605
2953.6139
2958.8211
2964.4536
2965.1995
2969.8326
2985.9535
2988.1606
2993.0376
2993.2152
2998.0504
2999.1940
3002.0596
3021.0081
3037.3075
3044.8901
3054.3910
3056.6727
3063.7785
3067.0473
3073.0536
3074.2477
3093.7486
3104.0655
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3337
1.5682
-0.3619
2.0902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.5472
-99.8813
-93.6387
11.8142
-1.6263
1.5794
Report data
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