GENERAL INFO

Title: 000244685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Br2N2O2
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: -827.546892973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 3.6188 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6259 -123.6233 -139.9615 -3.3747 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -827.546918077 Eh
Zero-point correction 0.253545 Eh
Thermal correction to Energy 0.274466 Eh
Thermal correction to Enthalpy 0.275410 Eh
Thermal correction to Gibbs Free Energy 0.202151 Eh
Sum of electronic and zero-point Energies -827.293373 Eh
Sum of electronic and thermal Energies -827.272452 Eh
Sum of electronic and thermal Enthalpies -827.271508 Eh
Sum of electronic and thermal Free Energies -827.344767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 3.6189 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4034 -123.8447 -135.5112 -2.3560 -0.0003 0.0005

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