GENERAL INFO

Title: Ir_ph3_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328332
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H19IrP
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: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.118825394 Eh

Spin

S^2

S**2 before annihilation = 2.0068

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 -1.4564 0.8712 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6484 -101.9583 -109.2729 -1.1708 3.1574 -0.4040

JOB |

Energies

Energy Value Units
SCF Done: -989.118825394 Eh
Zero-point correction 0.294898 Eh
Thermal correction to Energy 0.308135 Eh
Thermal correction to Enthalpy 0.309079 Eh
Thermal correction to Gibbs Free Energy 0.253102 Eh
Sum of electronic and zero-point Energies -988.823928 Eh
Sum of electronic and thermal Energies -988.810691 Eh
Sum of electronic and thermal Enthalpies -988.809747 Eh
Sum of electronic and thermal Free Energies -988.865724 Eh

Spin

S^2

S**2 before annihilation = 2.0068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 -1.4564 0.8712 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6485 -101.9583 -109.2729 -1.1708 3.1574 -0.4040

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