GENERAL INFO

Title: 000187943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 3 O 2
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: -830.836629488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7294 0.9456 -0.1464 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6274 -127.3527 -121.1184 -1.6713 0.5300 -1.4999

JOB |

Energies

Energy Value Units
SCF Done: -830.836574550 Eh
Zero-point correction 0.254781 Eh
Thermal correction to Energy 0.271045 Eh
Thermal correction to Enthalpy 0.271989 Eh
Thermal correction to Gibbs Free Energy 0.210296 Eh
Sum of electronic and zero-point Energies -830.581794 Eh
Sum of electronic and thermal Energies -830.565529 Eh
Sum of electronic and thermal Enthalpies -830.564585 Eh
Sum of electronic and thermal Free Energies -830.626279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7563 0.7376 0.1030 6.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5822 -126.9371 -121.3368 1.5733 0.3589 1.8751

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