GENERAL INFO

Title: /vacuum/complexes bpinircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 B 1 Ir 1 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1158.13150868 Eh
Zero-point correction 0.135533 Eh
Thermal correction to Energy 0.149822 Eh
Thermal correction to Enthalpy 0.150766 Eh
Thermal correction to Gibbs Free Energy 0.090941 Eh
Sum of electronic and zero-point Energies -1157.995976 Eh
Sum of electronic and thermal Energies -1157.981687 Eh
Sum of electronic and thermal Enthalpies -1157.980743 Eh
Sum of electronic and thermal Free Energies -1158.040568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0194 -0.0005 0.0000 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4230 -81.7088 -93.6676 0.0020 0.0001 -0.1167

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