GENERAL INFO

Title: 000183107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113546
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: -637.265997017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5084 -0.6108 0.0005 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8713 -106.5279 -114.7952 -1.5380 0.0013 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -637.265947257 Eh
Zero-point correction 0.143469 Eh
Thermal correction to Energy 0.156655 Eh
Thermal correction to Enthalpy 0.157599 Eh
Thermal correction to Gibbs Free Energy 0.101198 Eh
Sum of electronic and zero-point Energies -637.122478 Eh
Sum of electronic and thermal Energies -637.109292 Eh
Sum of electronic and thermal Enthalpies -637.108348 Eh
Sum of electronic and thermal Free Energies -637.164749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3979 -0.9556 0.0005 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2716 -105.1554 -114.7944 -4.5745 0.0017 -0.0013

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