GENERAL INFO
Title:
000067087
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38942
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 23 I 1 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:
-860.462160698
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7540
-1.2873
1.8585
3.5631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.6223
-138.6196
-138.5859
-10.3733
-13.9236
1.3704
JOB
|
Energies
Energy
Value
Units
SCF Done:
-860.462253409
Eh
Zero-point correction
0.369489
Eh
Thermal correction to Energy
0.388948
Eh
Thermal correction to Enthalpy
0.389892
Eh
Thermal correction to Gibbs Free Energy
0.321010
Eh
Sum of electronic and zero-point Energies
-860.092765
Eh
Sum of electronic and thermal Energies
-860.073305
Eh
Sum of electronic and thermal Enthalpies
-860.072361
Eh
Sum of electronic and thermal Free Energies
-860.141244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9908
38.4274
51.2112
82.6589
100.2830
144.1111
150.2966
173.2352
197.7295
210.0435
231.4413
236.7858
248.2314
274.3974
290.2479
311.8400
314.0568
335.9028
342.9979
355.9297
377.7942
398.3419
421.4496
439.8985
447.0669
457.8697
481.4862
507.0264
511.9567
549.6853
561.3061
580.9616
619.4081
625.7782
655.7939
707.0057
722.4838
748.6384
775.5953
807.4141
825.6461
843.6668
850.7107
884.0890
899.7946
907.3119
918.6992
926.7693
938.0949
964.3350
979.2244
997.1732
1004.2633
1015.4356
1023.3021
1048.7783
1051.0739
1072.4649
1095.7340
1103.0934
1120.2426
1124.8803
1128.8127
1139.4101
1150.4158
1156.0895
1170.3421
1177.5603
1181.9614
1198.1746
1207.5596
1215.5088
1235.3622
1241.7477
1254.3918
1259.0525
1261.7529
1277.3252
1277.9228
1290.9491
1298.2825
1302.8330
1321.4476
1330.2304
1334.2888
1335.9701
1344.9980
1352.1855
1368.3298
1382.1205
1384.8279
1392.4765
1441.9883
1458.8879
1459.5671
1466.0756
1472.5066
1472.8253
1488.4753
1494.7294
1498.7846
1586.1924
1631.2656
2897.2364
2917.5605
2955.1304
2958.8884
2964.0218
2972.3381
2979.2554
2985.3213
2990.4658
3021.6680
3030.0824
3036.0181
3042.5271
3050.3258
3058.7291
3061.9755
3087.0586
3094.8358
3113.4157
3142.1190
3150.5387
3548.5908
3582.4939
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0568
1.1365
1.4350
3.5630
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.9332
-141.5386
-136.0566
-13.5872
11.7000
0.8721
Report data
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