GENERAL INFO

Title: /vacuum/metal_frag ircoph32b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ir 1 O 1 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: -903.837591992 Eh
Zero-point correction 0.064908 Eh
Thermal correction to Energy 0.074082 Eh
Thermal correction to Enthalpy 0.075027 Eh
Thermal correction to Gibbs Free Energy 0.027744 Eh
Sum of electronic and zero-point Energies -903.772684 Eh
Sum of electronic and thermal Energies -903.763510 Eh
Sum of electronic and thermal Enthalpies -903.762565 Eh
Sum of electronic and thermal Free Energies -903.809848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8215 0.0001 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7105 -56.3165 -60.1143 -0.0010 0.0000 0.0000

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