GENERAL INFO

Title: 000213771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128331
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: -1008.49020651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1438 -2.8923 -1.1713 6.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8108 -103.8758 -102.6047 -2.0135 -2.6130 -1.0930

JOB |

Energies

Energy Value Units
SCF Done: -1008.49024605 Eh
Zero-point correction 0.206832 Eh
Thermal correction to Energy 0.221060 Eh
Thermal correction to Enthalpy 0.222004 Eh
Thermal correction to Gibbs Free Energy 0.163424 Eh
Sum of electronic and zero-point Energies -1008.283414 Eh
Sum of electronic and thermal Energies -1008.269186 Eh
Sum of electronic and thermal Enthalpies -1008.268242 Eh
Sum of electronic and thermal Free Energies -1008.326822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2709 -1.3854 2.5487 6.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9508 -101.7823 -105.2553 1.7623 -5.0102 0.3473

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