GENERAL INFO

Title: 000042456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Br 1 N 1 O 4
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: -984.589899003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5312 -5.2273 -0.6872 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6046 -143.3114 -128.7504 11.8347 -0.2244 7.1520

JOB |

Energies

Energy Value Units
SCF Done: -984.589930820 Eh
Zero-point correction 0.244552 Eh
Thermal correction to Energy 0.263665 Eh
Thermal correction to Enthalpy 0.264609 Eh
Thermal correction to Gibbs Free Energy 0.195343 Eh
Sum of electronic and zero-point Energies -984.345379 Eh
Sum of electronic and thermal Energies -984.326266 Eh
Sum of electronic and thermal Enthalpies -984.325321 Eh
Sum of electronic and thermal Free Energies -984.394588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0764 -5.1869 -0.1017 5.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3127 -139.7951 -130.7149 15.5188 -2.8849 8.7990

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