GENERAL INFO

Title: 000144495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 F 4 N 1 P 2 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1427.24140852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0445 -2.9177 0.5259 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4840 -61.4174 -73.7933 4.8748 1.4844 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1427.24137548 Eh
Zero-point correction 0.040671 Eh
Thermal correction to Energy 0.051763 Eh
Thermal correction to Enthalpy 0.052708 Eh
Thermal correction to Gibbs Free Energy 0.002222 Eh
Sum of electronic and zero-point Energies -1427.200705 Eh
Sum of electronic and thermal Energies -1427.189612 Eh
Sum of electronic and thermal Enthalpies -1427.188668 Eh
Sum of electronic and thermal Free Energies -1427.239154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 3.1019 -0.4727 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8070 -62.0221 -72.0052 0.4563 -1.7942 -3.9598

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