GENERAL INFO

Title: 000285106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClN2
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: -969.263072227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9668 2.9640 -0.5011 6.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -97.9215 -100.5007 5.9780 -1.1594 -0.5368

JOB |

Energies

Energy Value Units
SCF Done: -969.263030063 Eh
Zero-point correction 0.178666 Eh
Thermal correction to Energy 0.192413 Eh
Thermal correction to Enthalpy 0.193357 Eh
Thermal correction to Gibbs Free Energy 0.136762 Eh
Sum of electronic and zero-point Energies -969.084364 Eh
Sum of electronic and thermal Energies -969.070618 Eh
Sum of electronic and thermal Enthalpies -969.069673 Eh
Sum of electronic and thermal Free Energies -969.126268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4213 -3.8856 -0.3987 6.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8319 -97.9215 -100.5294 8.3871 1.3220 0.5246

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