GENERAL INFO

Title: 000263717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrN2
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: -621.568406324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6029 4.8034 0.5284 8.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7556 -100.9050 -102.4557 2.3714 3.0085 -8.5655

JOB |

Energies

Energy Value Units
SCF Done: -621.568442965 Eh
Zero-point correction 0.157906 Eh
Thermal correction to Energy 0.171621 Eh
Thermal correction to Enthalpy 0.172565 Eh
Thermal correction to Gibbs Free Energy 0.116084 Eh
Sum of electronic and zero-point Energies -621.410537 Eh
Sum of electronic and thermal Energies -621.396822 Eh
Sum of electronic and thermal Enthalpies -621.395878 Eh
Sum of electronic and thermal Free Energies -621.452359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8127 -6.6147 -0.1765 8.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5000 -109.5841 -99.9205 -0.0047 -1.0009 -10.1005

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