GENERAL INFO

Title: 000011560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -283.943926978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4077 0.6040 0.0541 2.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4682 -50.8806 -60.6128 2.6456 -0.0912 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -283.943916019 Eh
Zero-point correction 0.115759 Eh
Thermal correction to Energy 0.123442 Eh
Thermal correction to Enthalpy 0.124387 Eh
Thermal correction to Gibbs Free Energy 0.082062 Eh
Sum of electronic and zero-point Energies -283.828157 Eh
Sum of electronic and thermal Energies -283.820474 Eh
Sum of electronic and thermal Enthalpies -283.819529 Eh
Sum of electronic and thermal Free Energies -283.861854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4790 0.1227 0.0586 2.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4544 -49.9995 -60.6128 1.0160 -0.1556 -0.0464

Report data Creative Commons License
This HTML file Creative Commons License