GENERAL INFO

Title: 000278313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrN2O
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: -661.164284412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3503 4.2978 -4.5451 7.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3689 -90.5324 -105.2448 -3.9841 12.3126 -2.4650

JOB |

Energies

Energy Value Units
SCF Done: -661.164267683 Eh
Zero-point correction 0.204747 Eh
Thermal correction to Energy 0.219213 Eh
Thermal correction to Enthalpy 0.220157 Eh
Thermal correction to Gibbs Free Energy 0.161659 Eh
Sum of electronic and zero-point Energies -660.959521 Eh
Sum of electronic and thermal Energies -660.945055 Eh
Sum of electronic and thermal Enthalpies -660.944111 Eh
Sum of electronic and thermal Free Energies -661.002609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1986 3.6991 2.4391 7.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8319 -84.4796 -103.6240 -2.7076 8.0406 1.9914

Report data Creative Commons License
This HTML file Creative Commons License