GENERAL INFO
Title:
water_sp2_ts_pdpph3_c_trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21212
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Besora, Maria
Formula:
C24H20BrPPd
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3967.33373831
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1942
3.7526
0.0406
6.4081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2096
-178.9715
-171.0353
13.6323
-0.1255
0.3287
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3967.33373831
Eh
Zero-point correction
0.365055
Eh
Thermal correction to Energy
0.390406
Eh
Thermal correction to Enthalpy
0.391350
Eh
Thermal correction to Gibbs Free Energy
0.301338
Eh
Sum of electronic and zero-point Energies
-3966.968683
Eh
Sum of electronic and thermal Energies
-3966.943333
Eh
Sum of electronic and thermal Enthalpies
-3966.942389
Eh
Sum of electronic and thermal Free Energies
-3967.032400
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-152.4760
2.6030
18.5593
20.8889
26.8404
30.7071
42.0714
49.8273
50.4504
55.4684
65.5868
79.3952
98.1895
104.6560
130.1404
173.1536
191.5443
206.7784
214.7647
219.4265
249.8337
263.2588
265.2750
267.1407
408.9155
409.8464
412.5344
423.3239
431.6540
438.8115
439.7483
456.3406
511.9367
512.9905
524.3338
609.2050
625.4267
630.5413
630.8842
631.7722
695.7433
707.0263
707.8172
709.5352
710.1407
710.4400
711.1851
746.0896
761.5299
764.4699
764.9202
815.2599
863.7353
865.5493
867.2742
892.8706
940.0397
941.2883
943.9233
973.2430
974.6621
986.5786
987.8453
989.2253
993.4142
1002.1654
1010.9312
1011.2502
1012.0062
1012.4964
1012.5497
1013.6286
1037.2703
1050.4826
1050.7251
1051.0128
1085.6869
1106.5874
1107.9662
1108.5958
1112.3499
1113.6649
1118.3155
1174.5027
1183.6190
1188.8270
1189.6591
1190.0718
1211.3278
1213.9525
1215.5352
1310.9983
1325.6512
1328.5638
1329.0101
1340.7187
1361.6914
1364.4910
1364.7299
1453.3326
1474.6577
1478.9041
1479.2069
1479.3530
1527.3669
1528.0359
1528.7303
1588.7985
1592.8120
1626.0199
1626.3323
1626.7472
1640.8250
1640.9673
1642.1144
3179.5503
3179.9873
3182.8813
3187.7427
3193.3945
3193.6790
3193.9065
3194.2508
3201.7066
3201.7317
3201.9165
3209.4545
3209.8847
3210.2776
3210.6623
3217.9429
3218.0785
3218.5777
3220.0030
3221.2389
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1942
3.7526
0.0406
6.4081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.2096
-178.9714
-171.0353
13.6323
-0.1255
0.3287
Report data
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