GENERAL INFO

Title: 000239940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrN2O2
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: -736.274563806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8226 3.1537 3.6401 6.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1902 -104.9211 -105.0206 -1.7663 -1.2372 2.4897

JOB |

Energies

Energy Value Units
SCF Done: -736.274549721 Eh
Zero-point correction 0.208737 Eh
Thermal correction to Energy 0.224472 Eh
Thermal correction to Enthalpy 0.225417 Eh
Thermal correction to Gibbs Free Energy 0.161283 Eh
Sum of electronic and zero-point Energies -736.065812 Eh
Sum of electronic and thermal Energies -736.050077 Eh
Sum of electronic and thermal Enthalpies -736.049133 Eh
Sum of electronic and thermal Free Energies -736.113266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1513 -3.4644 -2.8140 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7858 -105.1008 -105.1522 -6.0922 -5.7607 2.3441

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