GENERAL INFO

Title: 000244274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2N2O2
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: -751.497028335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7452 -120.8433 -126.9392 -15.4341 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -751.496984854 Eh
Zero-point correction 0.243479 Eh
Thermal correction to Energy 0.260967 Eh
Thermal correction to Enthalpy 0.261911 Eh
Thermal correction to Gibbs Free Energy 0.192552 Eh
Sum of electronic and zero-point Energies -751.253506 Eh
Sum of electronic and thermal Energies -751.236018 Eh
Sum of electronic and thermal Enthalpies -751.235074 Eh
Sum of electronic and thermal Free Energies -751.304433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3520 -122.2379 -126.9382 -17.6069 -0.0004 0.0001

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