GENERAL INFO

Title: 000106258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 2
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: -301.509437037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 3.5157 -0.0004 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1023 -82.1398 -72.8787 -0.0007 -1.0497 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -301.509348384 Eh
Zero-point correction 0.195433 Eh
Thermal correction to Energy 0.207294 Eh
Thermal correction to Enthalpy 0.208238 Eh
Thermal correction to Gibbs Free Energy 0.155610 Eh
Sum of electronic and zero-point Energies -301.313916 Eh
Sum of electronic and thermal Energies -301.302055 Eh
Sum of electronic and thermal Enthalpies -301.301111 Eh
Sum of electronic and thermal Free Energies -301.353739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.5163 0.0002 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1549 -76.3758 -72.8284 -0.0002 -0.7586 0.0005

Report data Creative Commons License
This HTML file Creative Commons License