GENERAL INFO

Title: 000154397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 9
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: -577.586637538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 -0.0015 0.5650 0.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9060 -199.6786 -200.2191 0.0008 -0.3181 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -577.586636711 Eh
Zero-point correction 0.085117 Eh
Thermal correction to Energy 0.108670 Eh
Thermal correction to Enthalpy 0.109614 Eh
Thermal correction to Gibbs Free Energy 0.023077 Eh
Sum of electronic and zero-point Energies -577.501519 Eh
Sum of electronic and thermal Energies -577.477967 Eh
Sum of electronic and thermal Enthalpies -577.477023 Eh
Sum of electronic and thermal Free Energies -577.563559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 0.0004 0.5615 0.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9264 -199.6787 -200.1054 0.0002 0.3706 0.0010

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