GENERAL INFO

Title: 000080729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -986.878194957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0059 -5.9240 3.0973 7.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8148 -130.7582 -141.9575 23.8846 -1.7937 7.2550

JOB |

Energies

Energy Value Units
SCF Done: -986.878200003 Eh
Zero-point correction 0.275419 Eh
Thermal correction to Energy 0.295779 Eh
Thermal correction to Enthalpy 0.296724 Eh
Thermal correction to Gibbs Free Energy 0.224066 Eh
Sum of electronic and zero-point Energies -986.602781 Eh
Sum of electronic and thermal Energies -986.582421 Eh
Sum of electronic and thermal Enthalpies -986.581476 Eh
Sum of electronic and thermal Free Energies -986.654134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 5.7299 2.0513 7.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5794 -122.9577 -139.3879 17.6335 -2.2527 -6.5548

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