GENERAL INFO

Title: /vacuum/complexes ph3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 N 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -626.220717428 Eh
Zero-point correction 0.067267 Eh
Thermal correction to Energy 0.073797 Eh
Thermal correction to Enthalpy 0.074741 Eh
Thermal correction to Gibbs Free Energy 0.035896 Eh
Sum of electronic and zero-point Energies -626.153450 Eh
Sum of electronic and thermal Energies -626.146921 Eh
Sum of electronic and thermal Enthalpies -626.145977 Eh
Sum of electronic and thermal Free Energies -626.184821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3538 0.0000 0.0010 1.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6107 -25.0523 -25.0525 0.0000 0.0016 0.0000

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