GENERAL INFO

Title: 000259754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2N2O
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: -748.794013038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.3709 -0.0004 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1541 -126.0259 -132.5735 -0.0019 0.0021 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -748.794013037 Eh
Zero-point correction 0.182744 Eh
Thermal correction to Energy 0.198781 Eh
Thermal correction to Enthalpy 0.199725 Eh
Thermal correction to Gibbs Free Energy 0.134842 Eh
Sum of electronic and zero-point Energies -748.611269 Eh
Sum of electronic and thermal Energies -748.595232 Eh
Sum of electronic and thermal Enthalpies -748.594288 Eh
Sum of electronic and thermal Free Energies -748.659171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3709 -0.0001 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1542 -128.1284 -132.5735 0.0000 -0.0021 -0.0013

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