GENERAL INFO

Title: 000185695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 3 O 2
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: -458.551023907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8620 1.3275 -0.0010 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6670 -107.8432 -94.9721 -6.7366 0.0007 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -458.551055508 Eh
Zero-point correction 0.079480 Eh
Thermal correction to Energy 0.091286 Eh
Thermal correction to Enthalpy 0.092230 Eh
Thermal correction to Gibbs Free Energy 0.037924 Eh
Sum of electronic and zero-point Energies -458.471575 Eh
Sum of electronic and thermal Energies -458.459770 Eh
Sum of electronic and thermal Enthalpies -458.458826 Eh
Sum of electronic and thermal Free Energies -458.513131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 1.4385 -0.0010 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5772 -104.3640 -94.9723 -10.0952 0.0022 0.0070

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