GENERAL INFO

Title: 000271231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2NO2
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: -807.958903649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 4.6448 2.8693 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8565 -135.7405 -139.4038 3.3524 -14.2857 -1.4352

JOB |

Energies

Energy Value Units
SCF Done: -807.958884901 Eh
Zero-point correction 0.198588 Eh
Thermal correction to Energy 0.216635 Eh
Thermal correction to Enthalpy 0.217580 Eh
Thermal correction to Gibbs Free Energy 0.149810 Eh
Sum of electronic and zero-point Energies -807.760296 Eh
Sum of electronic and thermal Energies -807.742250 Eh
Sum of electronic and thermal Enthalpies -807.741305 Eh
Sum of electronic and thermal Free Energies -807.809075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4002 4.7754 -2.7802 5.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7585 -135.0865 -141.4850 -9.6618 -10.2199 3.1841

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