GENERAL INFO

Title: 000293030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br2N2
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: -672.435854634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 1.6786 1.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6280 -117.2270 -115.5370 -0.2789 -0.0024 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -672.435818549 Eh
Zero-point correction 0.153952 Eh
Thermal correction to Energy 0.170074 Eh
Thermal correction to Enthalpy 0.171018 Eh
Thermal correction to Gibbs Free Energy 0.105892 Eh
Sum of electronic and zero-point Energies -672.281867 Eh
Sum of electronic and thermal Energies -672.265745 Eh
Sum of electronic and thermal Enthalpies -672.264800 Eh
Sum of electronic and thermal Free Energies -672.329927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 1.6788 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3644 -117.4920 -113.4353 4.0952 0.0019 0.0001

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