GENERAL INFO

Title: 000031418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 N 1 O 2
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: -795.186965284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1878 3.6605 0.1686 4.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0098 -125.1738 -122.3286 3.6807 0.8521 0.1071

JOB |

Energies

Energy Value Units
SCF Done: -795.186954686 Eh
Zero-point correction 0.210544 Eh
Thermal correction to Energy 0.226164 Eh
Thermal correction to Enthalpy 0.227108 Eh
Thermal correction to Gibbs Free Energy 0.166260 Eh
Sum of electronic and zero-point Energies -794.976411 Eh
Sum of electronic and thermal Energies -794.960791 Eh
Sum of electronic and thermal Enthalpies -794.959847 Eh
Sum of electronic and thermal Free Energies -795.020694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 4.2500 -0.0400 4.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9452 -104.9978 -122.3507 -17.4171 -0.0382 0.0053

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