GENERAL INFO

Title: 000296968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br4
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: -595.739164997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7702 -140.7651 -141.2096 0.0085 2.2345 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -595.739164013 Eh
Zero-point correction 0.263129 Eh
Thermal correction to Energy 0.280870 Eh
Thermal correction to Enthalpy 0.281814 Eh
Thermal correction to Gibbs Free Energy 0.213227 Eh
Sum of electronic and zero-point Energies -595.476035 Eh
Sum of electronic and thermal Energies -595.458294 Eh
Sum of electronic and thermal Enthalpies -595.457350 Eh
Sum of electronic and thermal Free Energies -595.525937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7599 -141.2200 -140.7651 2.3374 0.0000 -0.0005

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