GENERAL INFO

Title: ph2fb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2FP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -442.402157744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 -1.6713 0.0000 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1036 -20.4312 -18.3604 1.1521 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -442.402157744 Eh
Zero-point correction 0.019530 Eh
Thermal correction to Energy 0.022561 Eh
Thermal correction to Enthalpy 0.023505 Eh
Thermal correction to Gibbs Free Energy -0.004203 Eh
Sum of electronic and zero-point Energies -442.382628 Eh
Sum of electronic and thermal Energies -442.379597 Eh
Sum of electronic and thermal Enthalpies -442.378653 Eh
Sum of electronic and thermal Free Energies -442.406361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 -1.6713 0.0000 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1036 -20.4312 -18.3604 1.1521 0.0000 0.0000

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