GENERAL INFO

Title: 000142478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Br 1 N 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: -681.635213583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -3.5108 1.1920 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3024 -115.6756 -110.2844 -12.5313 3.4903 0.5684

JOB |

Energies

Energy Value Units
SCF Done: -681.635193499 Eh
Zero-point correction 0.260123 Eh
Thermal correction to Energy 0.278550 Eh
Thermal correction to Enthalpy 0.279494 Eh
Thermal correction to Gibbs Free Energy 0.212191 Eh
Sum of electronic and zero-point Energies -681.375070 Eh
Sum of electronic and thermal Energies -681.356644 Eh
Sum of electronic and thermal Enthalpies -681.355699 Eh
Sum of electronic and thermal Free Energies -681.423003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 -3.5393 1.1028 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9646 -116.5794 -110.3436 -16.1447 4.3283 0.8024

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