GENERAL INFO

Title: 000266868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Br2N2O
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: -981.938825301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2043 5.6746 0.5448 5.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2519 -172.8812 -159.9598 -4.8759 5.5761 -5.7471

JOB |

Energies

Energy Value Units
SCF Done: -981.938872770 Eh
Zero-point correction 0.307712 Eh
Thermal correction to Energy 0.330358 Eh
Thermal correction to Enthalpy 0.331302 Eh
Thermal correction to Gibbs Free Energy 0.250371 Eh
Sum of electronic and zero-point Energies -981.631161 Eh
Sum of electronic and thermal Energies -981.608515 Eh
Sum of electronic and thermal Enthalpies -981.607571 Eh
Sum of electronic and thermal Free Energies -981.688502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8717 -3.1951 -0.0443 5.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8984 -168.4700 -157.9480 8.7575 6.4532 0.9377

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