GENERAL INFO

Title: /initial_complexes Complex_14_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198071
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H51FeP4
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3499.77347116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.1645 0.0000 0.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.1987 -296.2221 -318.9395 0.0010 0.5233 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -3499.77347116 Eh
Zero-point correction 0.874963 Eh
Thermal correction to Energy 0.927567 Eh
Thermal correction to Enthalpy 0.928511 Eh
Thermal correction to Gibbs Free Energy 0.788490 Eh
Sum of electronic and zero-point Energies -3498.898509 Eh
Sum of electronic and thermal Energies -3498.845904 Eh
Sum of electronic and thermal Enthalpies -3498.844960 Eh
Sum of electronic and thermal Free Energies -3498.984981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.1645 0.0000 0.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.1983 -296.2220 -318.9393 0.0010 0.5233 0.0342

Report data Creative Commons License
This HTML file Creative Commons License