GENERAL INFO

Title: /vacuum/complexes ph3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 P 1 Zn 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: -609.964990032 Eh
Zero-point correction 0.063190 Eh
Thermal correction to Energy 0.070035 Eh
Thermal correction to Enthalpy 0.070980 Eh
Thermal correction to Gibbs Free Energy 0.030021 Eh
Sum of electronic and zero-point Energies -609.901800 Eh
Sum of electronic and thermal Energies -609.894955 Eh
Sum of electronic and thermal Enthalpies -609.894010 Eh
Sum of electronic and thermal Free Energies -609.934969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 4.1464 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1630 -30.1627 -15.6110 0.0000 0.0000 0.0036

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