GENERAL INFO

Title: 000114470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -958.354188033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1582 2.8828 1.2273 3.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4251 -74.9475 -75.7192 2.9630 1.5241 3.6195

JOB |

Energies

Energy Value Units
SCF Done: -958.354173916 Eh
Zero-point correction 0.171322 Eh
Thermal correction to Energy 0.184184 Eh
Thermal correction to Enthalpy 0.185128 Eh
Thermal correction to Gibbs Free Energy 0.129599 Eh
Sum of electronic and zero-point Energies -958.182852 Eh
Sum of electronic and thermal Energies -958.169990 Eh
Sum of electronic and thermal Enthalpies -958.169046 Eh
Sum of electronic and thermal Free Energies -958.224575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0887 -2.6284 1.7504 3.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7019 -76.8098 -74.3321 3.9753 -2.4658 -3.2628

Report data Creative Commons License
This HTML file Creative Commons License