GENERAL INFO

Title: 000055292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 3 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: -574.924442523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2930 -0.9967 0.0000 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6697 -112.7578 -123.8228 -3.3996 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -574.924390801 Eh
Zero-point correction 0.130398 Eh
Thermal correction to Energy 0.143907 Eh
Thermal correction to Enthalpy 0.144851 Eh
Thermal correction to Gibbs Free Energy 0.086900 Eh
Sum of electronic and zero-point Energies -574.793993 Eh
Sum of electronic and thermal Energies -574.780484 Eh
Sum of electronic and thermal Enthalpies -574.779539 Eh
Sum of electronic and thermal Free Energies -574.837491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2184 1.0870 0.0000 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7557 -111.0950 -123.8222 3.7969 0.0008 0.0010

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