GENERAL INFO

Title: 000121919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 N 4 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: -1038.30718692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1084 0.6604 1.1591 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9504 -160.8455 -144.7531 -1.6153 -0.8961 2.4886

JOB |

Energies

Energy Value Units
SCF Done: -1038.30729362 Eh
Zero-point correction 0.293873 Eh
Thermal correction to Energy 0.314972 Eh
Thermal correction to Enthalpy 0.315916 Eh
Thermal correction to Gibbs Free Energy 0.242439 Eh
Sum of electronic and zero-point Energies -1038.013420 Eh
Sum of electronic and thermal Energies -1037.992322 Eh
Sum of electronic and thermal Enthalpies -1037.991378 Eh
Sum of electronic and thermal Free Energies -1038.064855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 -0.0233 1.3488 1.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5723 -157.7524 -144.9907 -9.4767 -1.9264 -2.9143

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