GENERAL INFO

Title: 000238587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO2
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: -605.989547960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4654 -1.8851 -0.0602 5.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1092 -91.0631 -93.0662 1.5908 -0.1547 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -605.989473462 Eh
Zero-point correction 0.200202 Eh
Thermal correction to Energy 0.214418 Eh
Thermal correction to Enthalpy 0.215362 Eh
Thermal correction to Gibbs Free Energy 0.158623 Eh
Sum of electronic and zero-point Energies -605.789272 Eh
Sum of electronic and thermal Energies -605.775055 Eh
Sum of electronic and thermal Enthalpies -605.774111 Eh
Sum of electronic and thermal Free Energies -605.830850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1799 2.5685 0.0004 5.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2781 -88.1254 -93.0655 1.2107 0.0043 -0.0006

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