GENERAL INFO

Title: 000042455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31901
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: -984.583136080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -4.4401 1.4779 4.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4287 -138.8635 -132.7830 18.3822 -5.6015 6.6630

JOB |

Energies

Energy Value Units
SCF Done: -984.583128290 Eh
Zero-point correction 0.244053 Eh
Thermal correction to Energy 0.263515 Eh
Thermal correction to Enthalpy 0.264459 Eh
Thermal correction to Gibbs Free Energy 0.193218 Eh
Sum of electronic and zero-point Energies -984.339075 Eh
Sum of electronic and thermal Energies -984.319614 Eh
Sum of electronic and thermal Enthalpies -984.318669 Eh
Sum of electronic and thermal Free Energies -984.389910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 -4.5434 1.1424 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5485 -141.4355 -131.0739 23.9317 -0.6437 1.7299

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