GENERAL INFO

Title: /vacuum/complexes ph3zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 O 3 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: -735.586630088 Eh
Zero-point correction 0.152581 Eh
Thermal correction to Energy 0.168557 Eh
Thermal correction to Enthalpy 0.169501 Eh
Thermal correction to Gibbs Free Energy 0.103455 Eh
Sum of electronic and zero-point Energies -735.434049 Eh
Sum of electronic and thermal Energies -735.418073 Eh
Sum of electronic and thermal Enthalpies -735.417129 Eh
Sum of electronic and thermal Free Energies -735.483175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5224 -0.0505 3.3811 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0235 -56.3100 -45.5065 0.0308 -1.6987 -0.1645

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