GENERAL INFO

Title: 000109753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 2 N 2 O 4
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: -1205.05097181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2618 -4.6916 -1.0508 5.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7179 -171.0768 -182.9933 32.3493 1.7355 -1.2763

JOB |

Energies

Energy Value Units
SCF Done: -1205.05095357 Eh
Zero-point correction 0.274676 Eh
Thermal correction to Energy 0.298039 Eh
Thermal correction to Enthalpy 0.298984 Eh
Thermal correction to Gibbs Free Energy 0.219717 Eh
Sum of electronic and zero-point Energies -1204.776278 Eh
Sum of electronic and thermal Energies -1204.752914 Eh
Sum of electronic and thermal Enthalpies -1204.751970 Eh
Sum of electronic and thermal Free Energies -1204.831237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0115 -4.5669 -1.9561 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6315 -170.4622 -182.4841 36.6330 10.5900 1.7359

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