GENERAL INFO

Title: 000051547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Br 1 N 1 O 3
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: -1140.30248376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6844 1.5117 -1.6087 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5016 -152.3886 -165.4601 4.5454 13.8643 -1.8379

JOB |

Energies

Energy Value Units
SCF Done: -1140.30245556 Eh
Zero-point correction 0.322088 Eh
Thermal correction to Energy 0.344010 Eh
Thermal correction to Enthalpy 0.344954 Eh
Thermal correction to Gibbs Free Energy 0.267938 Eh
Sum of electronic and zero-point Energies -1139.980368 Eh
Sum of electronic and thermal Energies -1139.958445 Eh
Sum of electronic and thermal Enthalpies -1139.957501 Eh
Sum of electronic and thermal Free Energies -1140.034517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 1.4408 1.6825 2.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5698 -151.7572 -164.7211 -3.5113 15.0462 2.0043

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