GENERAL INFO

Title: 000180583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -488.190201493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 -0.0107 0.0001 0.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2017 -103.0300 -96.8980 -7.7616 -0.0012 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -488.190269820 Eh
Zero-point correction 0.157445 Eh
Thermal correction to Energy 0.168924 Eh
Thermal correction to Enthalpy 0.169868 Eh
Thermal correction to Gibbs Free Energy 0.117271 Eh
Sum of electronic and zero-point Energies -488.032825 Eh
Sum of electronic and thermal Energies -488.021346 Eh
Sum of electronic and thermal Enthalpies -488.020402 Eh
Sum of electronic and thermal Free Energies -488.072999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7098 -0.3583 0.0001 0.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5211 -93.6315 -96.8993 -10.1977 0.0020 0.0012

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