GENERAL INFO

Title: 000213790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrClN2
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: -1047.74774881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0127 -1.2913 0.8192 7.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2579 -111.6023 -104.9761 -0.4061 -7.0616 -0.2797

JOB |

Energies

Energy Value Units
SCF Done: -1047.74765042 Eh
Zero-point correction 0.235114 Eh
Thermal correction to Energy 0.251348 Eh
Thermal correction to Enthalpy 0.252293 Eh
Thermal correction to Gibbs Free Energy 0.187571 Eh
Sum of electronic and zero-point Energies -1047.512536 Eh
Sum of electronic and thermal Energies -1047.496302 Eh
Sum of electronic and thermal Enthalpies -1047.495358 Eh
Sum of electronic and thermal Free Energies -1047.560079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9935 -1.2496 -1.0276 7.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3514 -104.9405 -111.4637 5.1646 1.2426 -0.0173

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