GENERAL INFO

Title: /vacuum/complexes coircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Ir 1 O 2 P 2
Calculation type: Single point TS
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: -1017.22792418 Eh
Zero-point correction 0.073627 Eh
Thermal correction to Energy 0.085243 Eh
Thermal correction to Enthalpy 0.086187 Eh
Thermal correction to Gibbs Free Energy 0.032054 Eh
Sum of electronic and zero-point Energies -1017.154298 Eh
Sum of electronic and thermal Energies -1017.142682 Eh
Sum of electronic and thermal Enthalpies -1017.141737 Eh
Sum of electronic and thermal Free Energies -1017.195870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 0.3886 0.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4104 -66.8309 -70.2564 0.0051 -0.0001 -0.0001

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