GENERAL INFO

Title: 000255064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10BrClN2O2
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: -967.358905266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0889 3.1355 -1.8804 4.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7870 -98.0855 -86.7785 4.5762 1.9784 -2.2170

JOB |

Energies

Energy Value Units
SCF Done: -967.358914219 Eh
Zero-point correction 0.164546 Eh
Thermal correction to Energy 0.178774 Eh
Thermal correction to Enthalpy 0.179718 Eh
Thermal correction to Gibbs Free Energy 0.116897 Eh
Sum of electronic and zero-point Energies -967.194369 Eh
Sum of electronic and thermal Energies -967.180141 Eh
Sum of electronic and thermal Enthalpies -967.179196 Eh
Sum of electronic and thermal Free Energies -967.242017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9055 -2.7994 -2.5748 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4734 -100.9457 -86.5375 3.3991 -2.8397 -1.4139

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