GENERAL INFO

Title: 000259245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrClNO3
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: -1368.97130219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1591 2.6164 -0.0001 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3509 -153.1598 -145.0968 0.5853 0.0023 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1368.97130868 Eh
Zero-point correction 0.232613 Eh
Thermal correction to Energy 0.252569 Eh
Thermal correction to Enthalpy 0.253513 Eh
Thermal correction to Gibbs Free Energy 0.181182 Eh
Sum of electronic and zero-point Energies -1368.738695 Eh
Sum of electronic and thermal Energies -1368.718740 Eh
Sum of electronic and thermal Enthalpies -1368.717795 Eh
Sum of electronic and thermal Free Energies -1368.790126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2517 2.5736 0.0001 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3859 -156.2387 -145.0969 -4.3613 0.0022 0.0007

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