GENERAL INFO

Title: 000156654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 1 Cl 1 N 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: -567.811435070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2514 -2.5513 1.0975 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8428 -37.4978 -41.8743 -0.9743 -0.3696 0.3009

JOB |

Energies

Energy Value Units
SCF Done: -567.811450274 Eh
Zero-point correction 0.042384 Eh
Thermal correction to Energy 0.047644 Eh
Thermal correction to Enthalpy 0.048589 Eh
Thermal correction to Gibbs Free Energy 0.012286 Eh
Sum of electronic and zero-point Energies -567.769066 Eh
Sum of electronic and thermal Energies -567.763806 Eh
Sum of electronic and thermal Enthalpies -567.762862 Eh
Sum of electronic and thermal Free Energies -567.799165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3613 2.4820 1.2190 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3506 -36.0797 -42.0831 -2.5054 -0.3088 0.1203

Report data Creative Commons License
This HTML file Creative Commons License