GENERAL INFO

Title: 000184278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 5
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: -750.587220501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4220 -2.2786 -0.6202 7.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1602 -115.7091 -116.3335 -13.3084 -5.3731 -0.9950

JOB |

Energies

Energy Value Units
SCF Done: -750.587275207 Eh
Zero-point correction 0.225579 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242905 Eh
Thermal correction to Gibbs Free Energy 0.180889 Eh
Sum of electronic and zero-point Energies -750.361696 Eh
Sum of electronic and thermal Energies -750.345315 Eh
Sum of electronic and thermal Enthalpies -750.344371 Eh
Sum of electronic and thermal Free Energies -750.406386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2564 -2.8206 0.2290 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1573 -115.2152 -115.5205 17.0630 -2.0009 0.1112

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