GENERAL INFO

Title: 000094047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 4
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: -287.822902653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 0.9986 0.8902 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8344 -105.6784 -99.4357 2.0036 0.3625 0.4680

JOB |

Energies

Energy Value Units
SCF Done: -287.822842639 Eh
Zero-point correction 0.148518 Eh
Thermal correction to Energy 0.161848 Eh
Thermal correction to Enthalpy 0.162793 Eh
Thermal correction to Gibbs Free Energy 0.101258 Eh
Sum of electronic and zero-point Energies -287.674324 Eh
Sum of electronic and thermal Energies -287.660994 Eh
Sum of electronic and thermal Enthalpies -287.660050 Eh
Sum of electronic and thermal Free Energies -287.721584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6469 0.8504 -0.9975 2.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9106 -105.3625 -99.3433 -1.2615 0.4899 -0.5659

Report data Creative Commons License
This HTML file Creative Commons License