GENERAL INFO

Title: 000077448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1073.67913942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3106 -2.2890 -0.3202 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0169 -76.8617 -90.4992 -4.1917 14.5592 -1.6020

JOB |

Energies

Energy Value Units
SCF Done: -1073.67914418 Eh
Zero-point correction 0.210895 Eh
Thermal correction to Energy 0.226419 Eh
Thermal correction to Enthalpy 0.227363 Eh
Thermal correction to Gibbs Free Energy 0.166916 Eh
Sum of electronic and zero-point Energies -1073.468249 Eh
Sum of electronic and thermal Energies -1073.452725 Eh
Sum of electronic and thermal Enthalpies -1073.451781 Eh
Sum of electronic and thermal Free Energies -1073.512228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1345 2.4600 0.2717 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1795 -77.4136 -90.9938 4.2661 -14.4137 -0.9855

Report data Creative Commons License
This HTML file Creative Commons License