GENERAL INFO

Title: 000230132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Br3O
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: -383.396193180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8638 -2.5692 -0.1533 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1770 -83.3831 -92.6918 -4.2986 0.1046 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -383.396185819 Eh
Zero-point correction 0.076876 Eh
Thermal correction to Energy 0.087765 Eh
Thermal correction to Enthalpy 0.088709 Eh
Thermal correction to Gibbs Free Energy 0.036070 Eh
Sum of electronic and zero-point Energies -383.319310 Eh
Sum of electronic and thermal Energies -383.308421 Eh
Sum of electronic and thermal Enthalpies -383.307477 Eh
Sum of electronic and thermal Free Energies -383.360116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2954 -3.2691 -0.0030 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7032 -84.5022 -92.7085 6.6045 0.0207 -0.0183

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