GENERAL INFO

Title: 000228810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClNO2
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: -859.991181508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0320 0.4702 -0.2923 2.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2876 -58.6822 -62.2807 2.4863 -5.7544 2.9195

JOB |

Energies

Energy Value Units
SCF Done: -859.991170254 Eh
Zero-point correction 0.128043 Eh
Thermal correction to Energy 0.138420 Eh
Thermal correction to Enthalpy 0.139364 Eh
Thermal correction to Gibbs Free Energy 0.090392 Eh
Sum of electronic and zero-point Energies -859.863127 Eh
Sum of electronic and thermal Energies -859.852750 Eh
Sum of electronic and thermal Enthalpies -859.851806 Eh
Sum of electronic and thermal Free Energies -859.900778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0949 0.2097 -0.0439 2.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6674 -60.2917 -58.9725 5.3190 -4.0778 2.4163

Report data Creative Commons License
This HTML file Creative Commons License