GENERAL INFO

Title: 000263604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167582
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: -736.258297384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 -0.0216 0.0000 0.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3912 -110.5119 -100.7193 0.7795 -0.0019 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -736.258287042 Eh
Zero-point correction 0.205738 Eh
Thermal correction to Energy 0.221211 Eh
Thermal correction to Enthalpy 0.222155 Eh
Thermal correction to Gibbs Free Energy 0.160566 Eh
Sum of electronic and zero-point Energies -736.052549 Eh
Sum of electronic and thermal Energies -736.037076 Eh
Sum of electronic and thermal Enthalpies -736.036132 Eh
Sum of electronic and thermal Free Energies -736.097721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9140 -0.0544 0.0000 0.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5621 -110.4444 -100.7194 -1.3897 -0.0027 -0.0163

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