GENERAL INFO

Title: 000202507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Br 1 N 1 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: -834.345550286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 -0.7876 1.6852 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2116 -107.7951 -111.7733 -3.1933 -5.4824 -8.5513

JOB |

Energies

Energy Value Units
SCF Done: -834.345570641 Eh
Zero-point correction 0.233721 Eh
Thermal correction to Energy 0.252397 Eh
Thermal correction to Enthalpy 0.253341 Eh
Thermal correction to Gibbs Free Energy 0.183940 Eh
Sum of electronic and zero-point Energies -834.111850 Eh
Sum of electronic and thermal Energies -834.093173 Eh
Sum of electronic and thermal Enthalpies -834.092229 Eh
Sum of electronic and thermal Free Energies -834.161631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1844 -0.7723 -1.7663 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0944 -107.0155 -111.7367 1.3679 -5.3453 7.8604

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