GENERAL INFO
Title:
000108492
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85948
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 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:
-1228.24880995
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1715
-2.8003
-0.1788
2.8112
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.2696
-151.7074
-171.8778
0.3033
1.0383
1.0977
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1228.24878561
Eh
Zero-point correction
0.414572
Eh
Thermal correction to Energy
0.442769
Eh
Thermal correction to Enthalpy
0.443713
Eh
Thermal correction to Gibbs Free Energy
0.349245
Eh
Sum of electronic and zero-point Energies
-1227.834214
Eh
Sum of electronic and thermal Energies
-1227.806017
Eh
Sum of electronic and thermal Enthalpies
-1227.805072
Eh
Sum of electronic and thermal Free Energies
-1227.899541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9766
14.3909
18.8611
28.0207
33.3143
40.1171
44.2691
56.8966
61.9690
71.4143
72.4833
82.4848
110.7880
111.9413
131.2616
144.3886
170.8511
195.6436
196.5044
214.8294
221.3139
231.4422
239.7613
257.0766
258.5293
277.6043
306.8647
328.2667
355.3851
364.3464
373.1361
391.5500
406.2579
417.3689
458.8223
494.4913
500.6375
508.9858
524.5249
541.1461
597.7013
633.4452
639.8219
670.7511
673.8280
698.5289
707.8628
739.8160
759.7786
785.1790
797.7529
797.9321
798.2953
824.9386
825.3605
834.3879
836.8247
847.1979
855.6948
864.2218
874.7433
887.8286
892.0043
903.8807
958.8362
959.2324
959.4996
969.5866
977.0751
978.3187
988.6459
1005.4337
1006.3080
1010.2437
1011.9899
1029.6513
1030.0074
1109.4120
1110.1493
1117.7658
1119.9461
1126.3588
1130.2227
1135.1851
1135.3860
1189.7935
1193.7184
1211.7226
1221.9071
1227.4708
1247.7122
1247.8029
1255.6056
1297.3237
1297.6265
1301.5656
1304.5238
1306.9876
1311.8547
1337.9541
1338.8998
1357.6273
1358.6467
1378.7335
1392.0314
1399.8492
1400.8278
1431.0713
1433.3786
1462.4517
1463.5980
1472.9882
1473.5279
1486.5628
1486.6251
1500.1669
1515.2351
1551.0717
1557.2486
1588.8435
1595.5715
1607.9920
1620.5584
1637.9315
1642.0247
1645.2577
2995.1030
2995.1960
3005.6899
3006.1609
3063.1304
3063.3223
3091.6980
3091.9106
3094.2948
3099.4349
3099.6717
3104.7416
3105.9403
3106.0172
3119.9210
3120.4501
3124.5026
3131.8429
3143.5463
3149.8842
3154.2253
3154.4111
3158.8365
3159.8274
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1630
2.8063
-0.0340
2.8113
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.3341
-151.8978
-171.8710
0.4299
-1.1029
-0.0765
Report data
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