GENERAL INFO

Title: 000033244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.171366215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 1.3255 -1.9759 2.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4681 -102.7110 -112.4029 -0.6258 -0.6631 2.4247

JOB |

Energies

Energy Value Units
SCF Done: -699.171342815 Eh
Zero-point correction 0.210238 Eh
Thermal correction to Energy 0.225404 Eh
Thermal correction to Enthalpy 0.226348 Eh
Thermal correction to Gibbs Free Energy 0.163902 Eh
Sum of electronic and zero-point Energies -698.961105 Eh
Sum of electronic and thermal Energies -698.945939 Eh
Sum of electronic and thermal Enthalpies -698.944995 Eh
Sum of electronic and thermal Free Energies -699.007441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 -1.2341 2.0297 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9664 -102.7817 -112.6959 1.7657 -1.8574 2.3672

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