GENERAL INFO

Title: 000213773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrClN2
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: -1008.49068616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1703 -2.7134 -1.2515 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8367 -104.2534 -102.2951 -1.0975 -3.6701 -1.4481

JOB |

Energies

Energy Value Units
SCF Done: -1008.49069346 Eh
Zero-point correction 0.207099 Eh
Thermal correction to Energy 0.222003 Eh
Thermal correction to Enthalpy 0.222947 Eh
Thermal correction to Gibbs Free Energy 0.162940 Eh
Sum of electronic and zero-point Energies -1008.283594 Eh
Sum of electronic and thermal Energies -1008.268690 Eh
Sum of electronic and thermal Enthalpies -1008.267746 Eh
Sum of electronic and thermal Free Energies -1008.327753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2753 -1.5367 2.3383 5.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7838 -100.7999 -105.3250 1.5117 -3.6700 0.2326

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