GENERAL INFO

Title: /vacuum/complexes brircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Br 1 Ir 1 O 1 P 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.547422556 Eh
Zero-point correction 0.066446 Eh
Thermal correction to Energy 0.077240 Eh
Thermal correction to Enthalpy 0.078184 Eh
Thermal correction to Gibbs Free Energy 0.026816 Eh
Sum of electronic and zero-point Energies -917.480977 Eh
Sum of electronic and thermal Energies -917.470183 Eh
Sum of electronic and thermal Enthalpies -917.469239 Eh
Sum of electronic and thermal Free Energies -917.520607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0139 0.0020 0.0027 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7729 -57.9913 -80.5423 0.0226 -0.0023 0.0000

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