GENERAL INFO
Title:
/vacuum/complexes sime3pdhph32
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16324
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 3 H 16 P 2 Pd 1 Si 1
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1224.13244834
Eh
Zero-point correction
0.174459
Eh
Thermal correction to Energy
0.190046
Eh
Thermal correction to Enthalpy
0.190990
Eh
Thermal correction to Gibbs Free Energy
0.131390
Eh
Sum of electronic and zero-point Energies
-1223.957990
Eh
Sum of electronic and thermal Energies
-1223.942403
Eh
Sum of electronic and thermal Enthalpies
-1223.941459
Eh
Sum of electronic and thermal Free Energies
-1224.001059
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.6682
65.5747
93.3908
102.4306
107.1547
119.4578
136.4287
161.3691
163.2891
169.7236
194.1118
202.3929
221.9175
225.5269
302.3483
322.5358
330.8475
469.9549
473.1492
544.2282
544.4614
575.1801
605.5566
638.7897
667.0372
668.7732
687.2147
750.7956
755.0347
860.2122
862.8949
864.4528
1043.2585
1063.5969
1140.8061
1142.5132
1166.2594
1169.8813
1299.0291
1299.5886
1312.6716
1481.8499
1483.9979
1485.7685
1493.5306
1497.8032
1502.5859
1651.0951
2436.9063
2456.3622
2483.1895
2485.3238
2490.4444
2492.1625
3014.9766
3015.1370
3017.0240
3080.8871
3081.8078
3084.2043
3091.3655
3096.2632
3096.3032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8014
0.1497
0.0003
0.8153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.6403
-75.2499
-87.6712
-6.0453
0.0001
-0.0004
Report data
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