GENERAL INFO

Title: /vacuum/complexes chch2ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Ir 1 O 1 P 2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -982.098966083 Eh
Zero-point correction 0.106703 Eh
Thermal correction to Energy 0.118763 Eh
Thermal correction to Enthalpy 0.119707 Eh
Thermal correction to Gibbs Free Energy 0.066014 Eh
Sum of electronic and zero-point Energies -981.992263 Eh
Sum of electronic and thermal Energies -981.980203 Eh
Sum of electronic and thermal Enthalpies -981.979259 Eh
Sum of electronic and thermal Free Energies -982.032953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 0.0007 -0.1087 1.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1027 -61.8825 -77.4931 -0.0076 0.2078 -0.0005

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