GENERAL INFO

Title: 000223668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Br2NO2
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: -768.716119078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0363 0.9982 -0.0008 1.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8471 -137.3454 -130.6978 4.9508 0.0002 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -768.716152159 Eh
Zero-point correction 0.173027 Eh
Thermal correction to Energy 0.188829 Eh
Thermal correction to Enthalpy 0.189773 Eh
Thermal correction to Gibbs Free Energy 0.127580 Eh
Sum of electronic and zero-point Energies -768.543125 Eh
Sum of electronic and thermal Energies -768.527323 Eh
Sum of electronic and thermal Enthalpies -768.526379 Eh
Sum of electronic and thermal Free Energies -768.588572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 1.1228 0.0010 1.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7221 -135.9701 -130.6985 -9.5091 0.0055 -0.0027

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