GENERAL INFO

Title: 000063925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 1 Cl 1 N 2 O 2
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: -1388.35249879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2903 -0.4857 2.7941 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0155 -165.7772 -145.2587 -10.0841 3.6358 5.4972

JOB |

Energies

Energy Value Units
SCF Done: -1388.35245509 Eh
Zero-point correction 0.273917 Eh
Thermal correction to Energy 0.294493 Eh
Thermal correction to Enthalpy 0.295437 Eh
Thermal correction to Gibbs Free Energy 0.220704 Eh
Sum of electronic and zero-point Energies -1388.078538 Eh
Sum of electronic and thermal Energies -1388.057962 Eh
Sum of electronic and thermal Enthalpies -1388.057018 Eh
Sum of electronic and thermal Free Energies -1388.131751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4310 -0.3108 2.6980 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0593 -168.4655 -144.6916 -9.7832 5.3659 4.1121

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