GENERAL INFO

Title: 000012002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3
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: -270.237046114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7141 1.1394 0.0002 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6501 -72.8969 -83.1393 -0.5984 -0.0003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -270.237048020 Eh
Zero-point correction 0.068315 Eh
Thermal correction to Energy 0.077203 Eh
Thermal correction to Enthalpy 0.078147 Eh
Thermal correction to Gibbs Free Energy 0.030768 Eh
Sum of electronic and zero-point Energies -270.168733 Eh
Sum of electronic and thermal Energies -270.159845 Eh
Sum of electronic and thermal Enthalpies -270.158901 Eh
Sum of electronic and thermal Free Energies -270.206280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6749 -1.1630 0.0002 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3189 -72.1105 -83.1391 -0.8314 0.0003 -0.0010

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