GENERAL INFO

Title: 000229803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Br3N2O
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: -494.040286362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1765 1.4281 3.8103 4.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7039 -97.5454 -105.4597 5.2347 -12.7577 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -494.040291455 Eh
Zero-point correction 0.111011 Eh
Thermal correction to Energy 0.124836 Eh
Thermal correction to Enthalpy 0.125780 Eh
Thermal correction to Gibbs Free Energy 0.067331 Eh
Sum of electronic and zero-point Energies -493.929280 Eh
Sum of electronic and thermal Energies -493.915455 Eh
Sum of electronic and thermal Enthalpies -493.914511 Eh
Sum of electronic and thermal Free Energies -493.972961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0535 1.4731 3.8614 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9238 -96.8010 -106.1007 5.2618 -13.7556 1.2566

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