GENERAL INFO

Title: 000137099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 N 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: -597.493191489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0001 -0.0010 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4150 -94.3691 -120.0054 0.0017 0.7831 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -597.493188021 Eh
Zero-point correction 0.164843 Eh
Thermal correction to Energy 0.177775 Eh
Thermal correction to Enthalpy 0.178719 Eh
Thermal correction to Gibbs Free Energy 0.121621 Eh
Sum of electronic and zero-point Energies -597.328345 Eh
Sum of electronic and thermal Energies -597.315413 Eh
Sum of electronic and thermal Enthalpies -597.314469 Eh
Sum of electronic and thermal Free Energies -597.371567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0001 0.0011 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4454 -94.3689 -119.9755 -0.0015 0.6247 0.0028

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