GENERAL INFO

Title: 000178475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 N 4
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: -656.099971916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5196 -4.3096 -0.0005 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -103.7709 -103.4971 16.3494 0.0012 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -656.099977974 Eh
Zero-point correction 0.181372 Eh
Thermal correction to Energy 0.195395 Eh
Thermal correction to Enthalpy 0.196339 Eh
Thermal correction to Gibbs Free Energy 0.137597 Eh
Sum of electronic and zero-point Energies -655.918606 Eh
Sum of electronic and thermal Energies -655.904583 Eh
Sum of electronic and thermal Enthalpies -655.903639 Eh
Sum of electronic and thermal Free Energies -655.962381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 4.4831 0.0005 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4296 -96.6502 -103.4967 -15.4572 -0.0003 0.0009

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