GENERAL INFO

Title: 000274961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrN2O3
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: -847.047628686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5949 -3.1711 -0.1438 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0799 -113.6385 -121.0123 -12.1798 -2.2276 -1.4917

JOB |

Energies

Energy Value Units
SCF Done: -847.047612254 Eh
Zero-point correction 0.175100 Eh
Thermal correction to Energy 0.190015 Eh
Thermal correction to Enthalpy 0.190959 Eh
Thermal correction to Gibbs Free Energy 0.131264 Eh
Sum of electronic and zero-point Energies -846.872512 Eh
Sum of electronic and thermal Energies -846.857598 Eh
Sum of electronic and thermal Enthalpies -846.856653 Eh
Sum of electronic and thermal Free Energies -846.916349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8192 -4.0738 -0.0534 5.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7271 -112.4688 -120.7029 7.9052 -1.4515 1.5539

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