GENERAL INFO

Title: 000190544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 2 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: -562.147921775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8813 -0.9999 -0.0002 2.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8358 -96.9922 -109.4783 7.2081 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -562.147929490 Eh
Zero-point correction 0.140790 Eh
Thermal correction to Energy 0.152685 Eh
Thermal correction to Enthalpy 0.153629 Eh
Thermal correction to Gibbs Free Energy 0.100665 Eh
Sum of electronic and zero-point Energies -562.007140 Eh
Sum of electronic and thermal Energies -561.995245 Eh
Sum of electronic and thermal Enthalpies -561.994300 Eh
Sum of electronic and thermal Free Energies -562.047265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0298 0.6460 0.0002 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7040 -93.7710 -109.4788 -5.4173 0.0007 0.0004

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