GENERAL INFO
Title:
Int4d
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5439
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 24 Br 1 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.03830079
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1847
4.2371
4.6803
11.1453
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.2178
-137.3346
-129.4432
-27.4415
-7.5687
-8.5311
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.03830079
Eh
Zero-point correction
0.381144
Eh
Thermal correction to Energy
0.407232
Eh
Thermal correction to Enthalpy
0.408176
Eh
Thermal correction to Gibbs Free Energy
0.322443
Eh
Sum of electronic and zero-point Energies
-1265.657156
Eh
Sum of electronic and thermal Energies
-1265.631069
Eh
Sum of electronic and thermal Enthalpies
-1265.630125
Eh
Sum of electronic and thermal Free Energies
-1265.715857
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9771
35.2873
36.9909
48.3260
50.7781
51.7236
61.2574
74.7246
94.1445
110.7882
119.7028
134.1284
140.4938
149.9809
169.7567
178.3022
184.8371
191.5117
207.0032
218.4533
225.7513
240.5163
251.1635
265.1558
283.5584
295.4041
316.2497
347.6021
368.6675
407.8090
410.8190
430.6971
457.9517
466.8199
479.6621
537.9589
559.8861
578.1985
595.6626
618.6095
645.5386
668.7675
686.8012
696.5596
730.4177
745.2348
761.7590
762.5807
769.0460
770.7262
786.6801
789.1628
849.3978
851.1222
857.2075
866.0975
882.3215
916.8962
949.7697
955.0881
962.9233
964.9073
966.2767
969.0370
985.9581
990.9201
994.7068
999.1390
1002.3701
1024.7974
1031.0269
1053.9311
1073.7960
1084.5997
1126.8333
1137.5580
1163.5326
1169.6156
1171.0378
1181.1658
1198.6847
1214.4688
1274.2048
1282.2396
1301.0909
1314.7243
1319.4423
1333.1614
1335.0304
1344.8789
1374.7097
1392.8930
1407.7195
1416.5924
1422.5975
1426.8727
1429.7632
1437.6728
1444.1410
1446.2307
1452.2679
1481.7235
1493.4765
1501.3048
1510.4217
1545.3267
1602.1375
1620.5418
1627.7384
1650.2599
1658.4356
3036.5148
3039.6752
3043.8342
3045.3043
3097.2351
3113.3590
3129.2266
3137.9057
3142.1386
3144.3487
3149.2538
3154.7052
3156.0655
3175.5911
3180.5657
3194.3777
3194.5384
3195.5226
3202.2684
3209.0545
3212.1046
3213.6905
3229.5723
3230.7985
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1847
4.2371
4.6803
11.1453
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.2178
-137.3347
-129.4432
-27.4415
-7.5687
-8.5311
Report data
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