GENERAL INFO

Title: 000001578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -660.336261573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1274 0.2703 -0.0391 10.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0244 -65.8823 -104.1644 5.1389 -0.1989 0.0441

JOB |

Energies

Energy Value Units
SCF Done: -660.336308898 Eh
Zero-point correction 0.196388 Eh
Thermal correction to Energy 0.209948 Eh
Thermal correction to Enthalpy 0.210892 Eh
Thermal correction to Gibbs Free Energy 0.154901 Eh
Sum of electronic and zero-point Energies -660.139921 Eh
Sum of electronic and thermal Energies -660.126361 Eh
Sum of electronic and thermal Enthalpies -660.125417 Eh
Sum of electronic and thermal Free Energies -660.181408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6369 -0.3868 0.0526 14.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4470 -65.1907 -104.1640 -6.0915 0.3301 0.0047

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