GENERAL INFO

Title: 000274975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br3N2
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: -534.236914753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1779 4.3296 0.0320 6.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0875 -96.1212 -120.4168 -0.3200 0.0087 0.1764

JOB |

Energies

Energy Value Units
SCF Done: -534.236924688 Eh
Zero-point correction 0.146253 Eh
Thermal correction to Energy 0.160765 Eh
Thermal correction to Enthalpy 0.161710 Eh
Thermal correction to Gibbs Free Energy 0.101562 Eh
Sum of electronic and zero-point Energies -534.090672 Eh
Sum of electronic and thermal Energies -534.076159 Eh
Sum of electronic and thermal Enthalpies -534.075215 Eh
Sum of electronic and thermal Free Energies -534.135362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5002 -3.9127 -0.0062 6.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9392 -95.7120 -120.4166 7.3309 0.0129 0.0214

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