GENERAL INFO

Title: /vacuum/complexes sime3ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 15 Ir 1 O 1 P 2 Si 1
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: -1313.39468563 Eh
Zero-point correction 0.177529 Eh
Thermal correction to Energy 0.194574 Eh
Thermal correction to Enthalpy 0.195518 Eh
Thermal correction to Gibbs Free Energy 0.131583 Eh
Sum of electronic and zero-point Energies -1313.217156 Eh
Sum of electronic and thermal Energies -1313.200111 Eh
Sum of electronic and thermal Enthalpies -1313.199167 Eh
Sum of electronic and thermal Free Energies -1313.263102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 0.0553 -0.1486 0.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1520 -84.8774 -102.0958 0.3183 -0.1160 0.0488

Report data Creative Commons License
This HTML file Creative Commons License