GENERAL INFO

Title: 000060027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 2 O 2
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: -637.269744780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8984 0.0002 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1085 -102.8050 -114.8359 -0.0001 -0.0008 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -637.269744782 Eh
Zero-point correction 0.143445 Eh
Thermal correction to Energy 0.156579 Eh
Thermal correction to Enthalpy 0.157523 Eh
Thermal correction to Gibbs Free Energy 0.101182 Eh
Sum of electronic and zero-point Energies -637.126299 Eh
Sum of electronic and thermal Energies -637.113166 Eh
Sum of electronic and thermal Enthalpies -637.112222 Eh
Sum of electronic and thermal Free Energies -637.168563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8984 0.0002 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1084 -100.9192 -114.8359 0.0000 -0.0008 0.0013

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