GENERAL INFO

Title: 000078871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 1 O 3
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: -921.457372794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 -1.2298 -0.1952 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8090 -65.0600 -67.2976 19.1072 -7.3984 -0.6943

JOB |

Energies

Energy Value Units
SCF Done: -921.457321877 Eh
Zero-point correction 0.188794 Eh
Thermal correction to Energy 0.201948 Eh
Thermal correction to Enthalpy 0.202892 Eh
Thermal correction to Gibbs Free Energy 0.145057 Eh
Sum of electronic and zero-point Energies -921.268528 Eh
Sum of electronic and thermal Energies -921.255374 Eh
Sum of electronic and thermal Enthalpies -921.254430 Eh
Sum of electronic and thermal Free Energies -921.312265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 1.2150 -0.3790 1.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2629 -62.9546 -67.3542 18.8857 4.1162 0.8136

Report data Creative Commons License
This HTML file Creative Commons License