GENERAL INFO

Title: 000243610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO3
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: -958.372405425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5766 -0.2891 -1.6636 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2813 -76.7023 -72.4941 -9.9728 -5.7868 -4.4804

JOB |

Energies

Energy Value Units
SCF Done: -958.372381899 Eh
Zero-point correction 0.173943 Eh
Thermal correction to Energy 0.185456 Eh
Thermal correction to Enthalpy 0.186400 Eh
Thermal correction to Gibbs Free Energy 0.135187 Eh
Sum of electronic and zero-point Energies -958.198439 Eh
Sum of electronic and thermal Energies -958.186926 Eh
Sum of electronic and thermal Enthalpies -958.185982 Eh
Sum of electronic and thermal Free Energies -958.237195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4429 -0.6763 1.6728 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7367 -76.2723 -70.7036 12.2345 -4.3486 2.2027

Report data Creative Commons License
This HTML file Creative Commons License