GENERAL INFO

Title: 000054473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.982235560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7162 -2.6097 0.4500 3.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2905 -94.4247 -100.1189 -6.2438 -0.0950 2.7162

JOB |

Energies

Energy Value Units
SCF Done: -606.982288621 Eh
Zero-point correction 0.206101 Eh
Thermal correction to Energy 0.221583 Eh
Thermal correction to Enthalpy 0.222527 Eh
Thermal correction to Gibbs Free Energy 0.161957 Eh
Sum of electronic and zero-point Energies -606.776188 Eh
Sum of electronic and thermal Energies -606.760706 Eh
Sum of electronic and thermal Enthalpies -606.759762 Eh
Sum of electronic and thermal Free Energies -606.820332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 2.7538 -0.5245 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3047 -93.4367 -100.2473 8.7957 -0.8771 2.5686

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