GENERAL INFO

Title: 000168375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 6
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: -469.104955009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7370 0.0003 -0.1885 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4335 -156.2708 -152.7911 0.0001 0.1056 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -469.104960665 Eh
Zero-point correction 0.218179 Eh
Thermal correction to Energy 0.237943 Eh
Thermal correction to Enthalpy 0.238887 Eh
Thermal correction to Gibbs Free Energy 0.168168 Eh
Sum of electronic and zero-point Energies -468.886782 Eh
Sum of electronic and thermal Energies -468.867018 Eh
Sum of electronic and thermal Enthalpies -468.866074 Eh
Sum of electronic and thermal Free Energies -468.936792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6483 0.9300 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2694 -142.2538 -152.4123 0.0001 0.0000 1.9750

Report data Creative Commons License
This HTML file Creative Commons License