GENERAL INFO

Title: Ir_ph3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328339
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H19IrP
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.186303639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 -0.7874 -0.0001 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1682 -102.2205 -109.9089 -0.0290 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -989.186303639 Eh
Zero-point correction 0.297468 Eh
Thermal correction to Energy 0.309739 Eh
Thermal correction to Enthalpy 0.310683 Eh
Thermal correction to Gibbs Free Energy 0.259061 Eh
Sum of electronic and zero-point Energies -988.888836 Eh
Sum of electronic and thermal Energies -988.876564 Eh
Sum of electronic and thermal Enthalpies -988.875620 Eh
Sum of electronic and thermal Free Energies -988.927243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 -0.7873 -0.0001 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1682 -102.2205 -109.9089 -0.0291 0.0002 0.0000

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