GENERAL INFO

Title: 000209456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 3 N 1 O 1
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: -1830.58145403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5204 -1.7558 0.2554 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5134 -115.7531 -111.7281 -4.8989 1.2059 0.6266

JOB |

Energies

Energy Value Units
SCF Done: -1830.58145807 Eh
Zero-point correction 0.114179 Eh
Thermal correction to Energy 0.128287 Eh
Thermal correction to Enthalpy 0.129232 Eh
Thermal correction to Gibbs Free Energy 0.069400 Eh
Sum of electronic and zero-point Energies -1830.467279 Eh
Sum of electronic and thermal Energies -1830.453171 Eh
Sum of electronic and thermal Enthalpies -1830.452226 Eh
Sum of electronic and thermal Free Energies -1830.512058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 1.3077 0.0095 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3056 -113.5957 -111.6645 -6.8500 0.0758 0.0283

Report data Creative Commons License
This HTML file Creative Commons License