GENERAL INFO

Title: /new_complexes Complex_20_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198059
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C4H11F8P4Ru
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: -2417.76011952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9998 0.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0521 -142.1235 -133.7000 0.2065 0.0021 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2417.76011952 Eh
Zero-point correction 0.168024 Eh
Thermal correction to Energy 0.189321 Eh
Thermal correction to Enthalpy 0.190265 Eh
Thermal correction to Gibbs Free Energy 0.117864 Eh
Sum of electronic and zero-point Energies -2417.592096 Eh
Sum of electronic and thermal Energies -2417.570798 Eh
Sum of electronic and thermal Enthalpies -2417.569854 Eh
Sum of electronic and thermal Free Energies -2417.642256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9998 0.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0521 -142.1235 -133.7000 0.2065 0.0021 0.0001

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