GENERAL INFO

Title: 000066521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -410.895122505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 0.0082 0.0015 0.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5604 -88.6164 -93.2243 0.1366 -0.0042 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -410.895121537 Eh
Zero-point correction 0.124812 Eh
Thermal correction to Energy 0.134806 Eh
Thermal correction to Enthalpy 0.135750 Eh
Thermal correction to Gibbs Free Energy 0.087085 Eh
Sum of electronic and zero-point Energies -410.770309 Eh
Sum of electronic and thermal Energies -410.760316 Eh
Sum of electronic and thermal Enthalpies -410.759372 Eh
Sum of electronic and thermal Free Energies -410.808037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8582 0.0015 0.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6177 -73.7898 -93.2243 0.0007 -0.0011 -0.0034

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