GENERAL INFO

Title: 000271213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2O
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: -600.209365361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 3.8588 0.0005 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8900 -112.7892 -113.6984 5.1178 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -600.209366048 Eh
Zero-point correction 0.145984 Eh
Thermal correction to Energy 0.158895 Eh
Thermal correction to Enthalpy 0.159840 Eh
Thermal correction to Gibbs Free Energy 0.104310 Eh
Sum of electronic and zero-point Energies -600.063382 Eh
Sum of electronic and thermal Energies -600.050471 Eh
Sum of electronic and thermal Enthalpies -600.049526 Eh
Sum of electronic and thermal Free Energies -600.105056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -4.2236 0.0005 4.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7877 -106.7779 -113.6987 13.2968 -0.0011 -0.0005

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