GENERAL INFO

Title: 000271285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4BrCl2N
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: -1332.88190790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6951 -2.0366 0.0000 2.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8295 -98.9403 -99.9314 5.2102 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1332.88189008 Eh
Zero-point correction 0.103325 Eh
Thermal correction to Energy 0.114385 Eh
Thermal correction to Enthalpy 0.115329 Eh
Thermal correction to Gibbs Free Energy 0.064024 Eh
Sum of electronic and zero-point Energies -1332.778565 Eh
Sum of electronic and thermal Energies -1332.767506 Eh
Sum of electronic and thermal Enthalpies -1332.766561 Eh
Sum of electronic and thermal Free Energies -1332.817866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 2.3321 0.0000 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4250 -97.0838 -99.9320 6.9784 0.0003 0.0005

Report data Creative Commons License
This HTML file Creative Commons License