GENERAL INFO

Title: 000178453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 2 N 4 O 1
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: -785.632084328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3759 0.9262 -3.7101 5.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4198 -120.7933 -136.9093 5.3883 0.0706 -12.3372

JOB |

Energies

Energy Value Units
SCF Done: -785.632112504 Eh
Zero-point correction 0.246738 Eh
Thermal correction to Energy 0.266728 Eh
Thermal correction to Enthalpy 0.267672 Eh
Thermal correction to Gibbs Free Energy 0.195324 Eh
Sum of electronic and zero-point Energies -785.385374 Eh
Sum of electronic and thermal Energies -785.365384 Eh
Sum of electronic and thermal Enthalpies -785.364440 Eh
Sum of electronic and thermal Free Energies -785.436789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9295 -3.8350 2.7557 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1204 -115.8225 -141.2921 6.9284 -1.9634 -3.9550

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