GENERAL INFO

Title: 000002427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -902.883171312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0530 -2.9749 -0.3014 6.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3290 -141.1069 -142.1698 -14.7067 -3.6197 0.8597

JOB |

Energies

Energy Value Units
SCF Done: -902.883167530 Eh
Zero-point correction 0.251359 Eh
Thermal correction to Energy 0.269310 Eh
Thermal correction to Enthalpy 0.270254 Eh
Thermal correction to Gibbs Free Energy 0.202960 Eh
Sum of electronic and zero-point Energies -902.631809 Eh
Sum of electronic and thermal Energies -902.613858 Eh
Sum of electronic and thermal Enthalpies -902.612914 Eh
Sum of electronic and thermal Free Energies -902.680207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3815 2.2054 0.0213 6.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1790 -135.6215 -142.4521 15.9707 -0.1251 -0.0003

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