GENERAL INFO

Title: 000141461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 2 P 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: -698.317293534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3692 0.3768 -0.9478 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0324 -52.3623 -48.4966 0.3113 -1.2059 -0.6265

JOB |

Energies

Energy Value Units
SCF Done: -698.317308442 Eh
Zero-point correction 0.124447 Eh
Thermal correction to Energy 0.134060 Eh
Thermal correction to Enthalpy 0.135004 Eh
Thermal correction to Gibbs Free Energy 0.090438 Eh
Sum of electronic and zero-point Energies -698.192862 Eh
Sum of electronic and thermal Energies -698.183249 Eh
Sum of electronic and thermal Enthalpies -698.182304 Eh
Sum of electronic and thermal Free Energies -698.226870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3175 0.0026 -1.1782 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1020 -52.4497 -48.6980 -0.0033 -1.5589 0.0005

Report data Creative Commons License
This HTML file Creative Commons License