GENERAL INFO

Title: 000050918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 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: -436.443194701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3373 -107.5654 -121.7669 -0.0001 0.0002 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -436.443194707 Eh
Zero-point correction 0.104100 Eh
Thermal correction to Energy 0.117308 Eh
Thermal correction to Enthalpy 0.118252 Eh
Thermal correction to Gibbs Free Energy 0.060059 Eh
Sum of electronic and zero-point Energies -436.339094 Eh
Sum of electronic and thermal Energies -436.325887 Eh
Sum of electronic and thermal Enthalpies -436.324942 Eh
Sum of electronic and thermal Free Energies -436.383135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3373 -107.5654 -121.7669 0.0001 -0.0002 0.0021

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