GENERAL INFO

Title: 000152822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1178.37792124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 2.3392 2.3807 3.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7362 -143.9790 -170.9159 -1.7610 -3.2378 -3.9587

JOB |

Energies

Energy Value Units
SCF Done: -1178.37789123 Eh
Zero-point correction 0.326731 Eh
Thermal correction to Energy 0.349448 Eh
Thermal correction to Enthalpy 0.350392 Eh
Thermal correction to Gibbs Free Energy 0.271776 Eh
Sum of electronic and zero-point Energies -1178.051160 Eh
Sum of electronic and thermal Energies -1178.028444 Eh
Sum of electronic and thermal Enthalpies -1178.027499 Eh
Sum of electronic and thermal Free Energies -1178.106116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8591 2.3736 -1.9352 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1673 -143.7898 -168.7335 -4.4801 -1.3062 5.7207

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