GENERAL INFO

Title: 02_Ir-OH_vac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251542
Program: Gaussian 16 AS64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H41IrNOP2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1702.95547650 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 0.0326 -1.2053 1.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8855 -191.4199 -176.5045 0.0880 2.5418 0.5825

JOB |

Energies

Energy Value Units
SCF Done: -1702.95547650 Eh
Zero-point correction 0.580075 Eh
Thermal correction to Energy 0.613819 Eh
Thermal correction to Enthalpy 0.614763 Eh
Thermal correction to Gibbs Free Energy 0.517852 Eh
Sum of electronic and zero-point Energies -1702.375402 Eh
Sum of electronic and thermal Energies -1702.341658 Eh
Sum of electronic and thermal Enthalpies -1702.340714 Eh
Sum of electronic and thermal Free Energies -1702.437624 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 0.0326 -1.2053 1.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8855 -191.4199 -176.5045 0.0880 2.5418 0.5825

Report data Creative Commons License
This HTML file Creative Commons License