GENERAL INFO

Title: 000002441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 1 N 3 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: -791.325955486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 -1.8861 0.0837 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4801 -138.6820 -116.5108 9.6986 2.8717 5.8684

JOB |

Energies

Energy Value Units
SCF Done: -791.325936203 Eh
Zero-point correction 0.210747 Eh
Thermal correction to Energy 0.226122 Eh
Thermal correction to Enthalpy 0.227066 Eh
Thermal correction to Gibbs Free Energy 0.166151 Eh
Sum of electronic and zero-point Energies -791.115189 Eh
Sum of electronic and thermal Energies -791.099814 Eh
Sum of electronic and thermal Enthalpies -791.098870 Eh
Sum of electronic and thermal Free Energies -791.159786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3120 1.9643 -0.0038 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6008 -105.6770 -115.8628 -23.0614 -5.7789 1.6837

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