GENERAL INFO

Title: 000008002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -170.976358055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6206 1.0382 0.0160 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4317 -41.4851 -41.6768 1.1740 0.0441 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -170.976351516 Eh
Zero-point correction 0.120957 Eh
Thermal correction to Energy 0.127930 Eh
Thermal correction to Enthalpy 0.128874 Eh
Thermal correction to Gibbs Free Energy 0.088666 Eh
Sum of electronic and zero-point Energies -170.855395 Eh
Sum of electronic and thermal Energies -170.848422 Eh
Sum of electronic and thermal Enthalpies -170.847478 Eh
Sum of electronic and thermal Free Energies -170.887686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6786 0.8776 0.0014 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5141 -41.2143 -41.6765 0.5440 0.0000 0.0035

Report data Creative Commons License
This HTML file Creative Commons License