GENERAL INFO

Title: /new_complexes Complex_20_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198058
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C4H10F8P4Ru
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2417.40520144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.4730 1.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6647 -155.3299 -150.5534 -11.6950 -0.0010 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2417.40520144 Eh
Zero-point correction 0.156903 Eh
Thermal correction to Energy 0.177964 Eh
Thermal correction to Enthalpy 0.178908 Eh
Thermal correction to Gibbs Free Energy 0.105560 Eh
Sum of electronic and zero-point Energies -2417.248298 Eh
Sum of electronic and thermal Energies -2417.227238 Eh
Sum of electronic and thermal Enthalpies -2417.226294 Eh
Sum of electronic and thermal Free Energies -2417.299641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.4730 1.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6647 -155.3299 -150.5534 -11.6950 -0.0010 0.0006

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