GENERAL INFO

Title: 000181560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Br 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: -640.465293710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0214 0.0000 0.0000 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5329 -111.5183 -128.4685 0.0000 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -640.465293708 Eh
Zero-point correction 0.183816 Eh
Thermal correction to Energy 0.197241 Eh
Thermal correction to Enthalpy 0.198185 Eh
Thermal correction to Gibbs Free Energy 0.142137 Eh
Sum of electronic and zero-point Energies -640.281478 Eh
Sum of electronic and thermal Energies -640.268053 Eh
Sum of electronic and thermal Enthalpies -640.267108 Eh
Sum of electronic and thermal Free Energies -640.323157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0214 0.0000 0.0000 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8348 -111.5183 -128.4685 0.0000 0.0003 -0.0003

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