GENERAL INFO

Title: 000299692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Br2N2O
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: -751.224918368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8978 3.6123 -1.6399 4.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1730 -124.9037 -132.7671 4.4379 -12.0277 -1.6368

JOB |

Energies

Energy Value Units
SCF Done: -751.224860384 Eh
Zero-point correction 0.228706 Eh
Thermal correction to Energy 0.246690 Eh
Thermal correction to Enthalpy 0.247634 Eh
Thermal correction to Gibbs Free Energy 0.176588 Eh
Sum of electronic and zero-point Energies -750.996154 Eh
Sum of electronic and thermal Energies -750.978171 Eh
Sum of electronic and thermal Enthalpies -750.977227 Eh
Sum of electronic and thermal Free Energies -751.048273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 3.1727 -2.4652 4.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5585 -127.0434 -128.3940 -4.9234 -9.0642 -2.1002

Report data Creative Commons License
This HTML file Creative Commons License