GENERAL INFO

Title: 000039946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -909.575025064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 -2.4841 0.3711 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0874 -126.3316 -129.7828 -4.0383 1.5201 0.8353

JOB |

Energies

Energy Value Units
SCF Done: -909.574993268 Eh
Zero-point correction 0.241037 Eh
Thermal correction to Energy 0.259404 Eh
Thermal correction to Enthalpy 0.260348 Eh
Thermal correction to Gibbs Free Energy 0.191175 Eh
Sum of electronic and zero-point Energies -909.333957 Eh
Sum of electronic and thermal Energies -909.315590 Eh
Sum of electronic and thermal Enthalpies -909.314645 Eh
Sum of electronic and thermal Free Energies -909.383818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 2.4407 -0.2838 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3557 -126.0535 -129.6166 6.9266 -1.6883 0.9090

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