GENERAL INFO

Title: 000055290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 4 O 1
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: -587.696689780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4384 -1.9992 -0.0003 2.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2763 -127.1153 -138.0812 -4.1068 -0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -587.696594778 Eh
Zero-point correction 0.120103 Eh
Thermal correction to Energy 0.135231 Eh
Thermal correction to Enthalpy 0.136175 Eh
Thermal correction to Gibbs Free Energy 0.073736 Eh
Sum of electronic and zero-point Energies -587.576492 Eh
Sum of electronic and thermal Energies -587.561364 Eh
Sum of electronic and thermal Enthalpies -587.560420 Eh
Sum of electronic and thermal Free Energies -587.622859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 2.1253 0.0003 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4174 -123.1807 -138.0814 4.7004 0.0004 0.0012

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