GENERAL INFO

Title: 000008057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -210.227395343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7351 -0.8790 -0.0335 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5970 -48.0454 -48.0597 -1.9381 -0.1429 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -210.227371407 Eh
Zero-point correction 0.148796 Eh
Thermal correction to Energy 0.157181 Eh
Thermal correction to Enthalpy 0.158126 Eh
Thermal correction to Gibbs Free Energy 0.114102 Eh
Sum of electronic and zero-point Energies -210.078576 Eh
Sum of electronic and thermal Energies -210.070190 Eh
Sum of electronic and thermal Enthalpies -210.069246 Eh
Sum of electronic and thermal Free Energies -210.113270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7714 0.7573 0.0027 2.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9001 -47.8199 -48.0577 -0.3443 0.0008 0.0051

Report data Creative Commons License
This HTML file Creative Commons License