GENERAL INFO

Title: 000101168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 2 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: -884.198215834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9793 1.5184 1.4430 5.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2399 -141.1736 -134.7322 22.6630 6.9286 2.1067

JOB |

Energies

Energy Value Units
SCF Done: -884.198258954 Eh
Zero-point correction 0.224805 Eh
Thermal correction to Energy 0.244166 Eh
Thermal correction to Enthalpy 0.245111 Eh
Thermal correction to Gibbs Free Energy 0.171994 Eh
Sum of electronic and zero-point Energies -883.973454 Eh
Sum of electronic and thermal Energies -883.954093 Eh
Sum of electronic and thermal Enthalpies -883.953148 Eh
Sum of electronic and thermal Free Energies -884.026265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8164 1.8744 -1.5687 5.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0296 -133.5330 -134.7969 -21.6853 9.8093 -3.1957

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