GENERAL INFO

Title: 000141675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 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: -209.005877332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3439 1.1426 0.5537 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3633 -48.4678 -45.2372 -1.3859 -0.2585 -0.0977

JOB |

Energies

Energy Value Units
SCF Done: -209.005819181 Eh
Zero-point correction 0.125096 Eh
Thermal correction to Energy 0.132902 Eh
Thermal correction to Enthalpy 0.133847 Eh
Thermal correction to Gibbs Free Energy 0.091634 Eh
Sum of electronic and zero-point Energies -208.880723 Eh
Sum of electronic and thermal Energies -208.872917 Eh
Sum of electronic and thermal Enthalpies -208.871973 Eh
Sum of electronic and thermal Free Energies -208.914185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5038 0.7568 0.5141 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5702 -48.0134 -45.1996 0.4523 0.4833 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License