GENERAL INFO
Title:
/vacuum/complexes pme3ZrCl5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16359
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 3 H 9 Cl 5 P 1 Zr 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:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2809.65297993
Eh
Zero-point correction
0.120646
Eh
Thermal correction to Energy
0.138545
Eh
Thermal correction to Enthalpy
0.139489
Eh
Thermal correction to Gibbs Free Energy
0.072688
Eh
Sum of electronic and zero-point Energies
-2809.532334
Eh
Sum of electronic and thermal Energies
-2809.514435
Eh
Sum of electronic and thermal Enthalpies
-2809.513491
Eh
Sum of electronic and thermal Free Energies
-2809.580292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5647
65.6905
74.1659
78.5336
110.0701
120.3329
129.5952
133.6773
141.2284
156.6699
159.2879
164.5392
168.4726
188.3036
205.7886
212.6348
238.6302
244.5179
244.9576
295.1764
307.1211
307.8184
310.4922
340.6603
659.7467
731.5184
732.6463
814.8461
868.4898
873.8361
982.6019
984.0020
996.0860
1337.1538
1338.4702
1358.8206
1469.2480
1481.7953
1483.5554
1484.1429
1490.4454
1504.8973
3036.6099
3037.6256
3039.1024
3126.9095
3127.0391
3128.2241
3147.7232
3151.5841
3152.3814
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.9747
-0.1061
-0.1566
7.9769
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.6443
-147.4446
-147.3575
-0.4194
-0.6063
0.0332
Report data
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