GENERAL INFO

Title: 000263583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br3O
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: -614.190122181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 1.4911 0.0000 1.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8876 -116.6141 -130.1090 6.0448 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.190116247 Eh
Zero-point correction 0.157886 Eh
Thermal correction to Energy 0.172957 Eh
Thermal correction to Enthalpy 0.173902 Eh
Thermal correction to Gibbs Free Energy 0.112777 Eh
Sum of electronic and zero-point Energies -614.032230 Eh
Sum of electronic and thermal Energies -614.017159 Eh
Sum of electronic and thermal Enthalpies -614.016215 Eh
Sum of electronic and thermal Free Energies -614.077339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 -1.4578 0.0000 1.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2727 -117.1027 -130.1091 6.8283 0.0001 0.0000

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