GENERAL INFO
Title:
000064178
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40190
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 O 4
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:
-923.856566206
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3389
-0.2303
-1.3624
1.9240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.3707
-127.1205
-120.7607
2.4087
-4.3867
1.8625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-923.856446319
Eh
Zero-point correction
0.376106
Eh
Thermal correction to Energy
0.394226
Eh
Thermal correction to Enthalpy
0.395170
Eh
Thermal correction to Gibbs Free Energy
0.328960
Eh
Sum of electronic and zero-point Energies
-923.480340
Eh
Sum of electronic and thermal Energies
-923.462220
Eh
Sum of electronic and thermal Enthalpies
-923.461276
Eh
Sum of electronic and thermal Free Energies
-923.527486
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.9162
25.2296
32.4064
47.9752
56.3462
80.2360
116.5969
136.1039
174.2942
183.9086
212.1152
221.5829
274.0180
288.5014
291.8517
314.9490
339.5558
384.9293
395.6253
406.1664
421.3811
431.1071
434.3716
472.9608
491.3949
520.4118
561.0849
585.2984
595.4286
639.3458
639.9754
649.6016
675.1316
712.6410
767.8339
784.2805
797.7541
804.2183
815.5355
868.6027
870.6195
872.9251
874.1379
890.7483
923.6106
932.9892
936.7598
964.2684
965.8109
980.0332
1011.1504
1017.7371
1037.3543
1046.7277
1049.5109
1050.3065
1059.6012
1088.9004
1094.1976
1102.0927
1106.5650
1109.5150
1113.9014
1116.2608
1137.6194
1162.4255
1170.2607
1186.2491
1194.8036
1239.4757
1256.1640
1258.0051
1258.7802
1286.5796
1287.9975
1292.5350
1307.7600
1311.5947
1314.4157
1317.5468
1325.6748
1331.0432
1332.1231
1340.4956
1346.9036
1357.6891
1359.5985
1366.4369
1381.1481
1388.6769
1442.0941
1450.8131
1452.7957
1453.4422
1461.2949
1462.8669
1468.2160
1470.5213
1481.3032
1485.2324
1625.5608
1665.5059
2955.9369
2960.9009
2961.8773
2962.9576
2964.6338
2971.6030
2992.5489
2993.1342
2998.5343
2999.4954
2999.9583
3005.3298
3006.5684
3016.8452
3020.2467
3022.8897
3028.3937
3035.2126
3039.9819
3064.0191
3085.1922
3093.1087
3100.9005
3513.0986
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3820
0.3463
1.2929
1.9239
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.4643
-126.7265
-120.8832
-1.7258
4.8054
2.5334
Report data
This HTML file