GENERAL INFO

Title: 000010022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 1 F 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: -270.134222623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 3.1968 0.6002 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2727 -46.5726 -45.1026 -2.6276 -3.2886 -0.8893

JOB |

Energies

Energy Value Units
SCF Done: -270.134232050 Eh
Zero-point correction 0.113849 Eh
Thermal correction to Energy 0.121426 Eh
Thermal correction to Enthalpy 0.122370 Eh
Thermal correction to Gibbs Free Energy 0.079679 Eh
Sum of electronic and zero-point Energies -270.020383 Eh
Sum of electronic and thermal Energies -270.012806 Eh
Sum of electronic and thermal Enthalpies -270.011862 Eh
Sum of electronic and thermal Free Energies -270.054553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9205 3.0229 0.7109 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5119 -46.4500 -44.9669 -7.1124 -3.6930 -1.0773

Report data Creative Commons License
This HTML file Creative Commons License