GENERAL INFO

Title: 000011205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -91.5202958162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0012 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5966 -64.5920 -64.5945 -0.0001 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -91.5203003514 Eh
Zero-point correction 0.006335 Eh
Thermal correction to Energy 0.013345 Eh
Thermal correction to Enthalpy 0.014289 Eh
Thermal correction to Gibbs Free Energy -0.029142 Eh
Sum of electronic and zero-point Energies -91.513966 Eh
Sum of electronic and thermal Energies -91.506955 Eh
Sum of electronic and thermal Enthalpies -91.506011 Eh
Sum of electronic and thermal Free Energies -91.549442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 0.0002 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5935 -64.5924 -64.5975 0.0009 0.0002 0.0000

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