GENERAL INFO

Title: ph3ZrCl5-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3Cl5PZr
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: -2691.66846559 Eh
Zero-point correction 0.032438 Eh
Thermal correction to Energy 0.045955 Eh
Thermal correction to Enthalpy 0.046899 Eh
Thermal correction to Gibbs Free Energy -0.011079 Eh
Sum of electronic and zero-point Energies -2691.636028 Eh
Sum of electronic and thermal Energies -2691.622511 Eh
Sum of electronic and thermal Enthalpies -2691.621566 Eh
Sum of electronic and thermal Free Energies -2691.679545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4718 -0.0027 0.3003 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3001 -128.1418 -127.9631 0.0223 1.6292 -0.0189

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