GENERAL INFO

Title: 000292398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Br2N2O
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: -867.797764807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 2.5769 1.0344 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0803 -150.6056 -155.9676 8.3398 -3.5634 -5.5950

JOB |

Energies

Energy Value Units
SCF Done: -867.797624647 Eh
Zero-point correction 0.290170 Eh
Thermal correction to Energy 0.311450 Eh
Thermal correction to Enthalpy 0.312394 Eh
Thermal correction to Gibbs Free Energy 0.236494 Eh
Sum of electronic and zero-point Energies -867.507455 Eh
Sum of electronic and thermal Energies -867.486175 Eh
Sum of electronic and thermal Enthalpies -867.485231 Eh
Sum of electronic and thermal Free Energies -867.561131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5091 -1.3364 0.7507 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7881 -141.9206 -155.4133 4.1950 -0.7214 6.8426

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