GENERAL INFO

Title: 000026673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1 N 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: -853.584860685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7031 -0.0146 -0.6459 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2041 -120.1656 -137.9116 3.9822 3.3513 5.9938

JOB |

Energies

Energy Value Units
SCF Done: -853.584903448 Eh
Zero-point correction 0.264531 Eh
Thermal correction to Energy 0.281668 Eh
Thermal correction to Enthalpy 0.282612 Eh
Thermal correction to Gibbs Free Energy 0.217961 Eh
Sum of electronic and zero-point Energies -853.320373 Eh
Sum of electronic and thermal Energies -853.303235 Eh
Sum of electronic and thermal Enthalpies -853.302291 Eh
Sum of electronic and thermal Free Energies -853.366942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5635 0.2912 0.8879 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4274 -117.8511 -138.5662 -4.5770 -2.5227 0.2950

Report data Creative Commons License
This HTML file Creative Commons License