GENERAL INFO

Title: 000098050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62205
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: -1073.70599858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 -1.5215 1.1632 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0628 -89.5466 -88.9795 -0.5825 -2.8922 4.1237

JOB |

Energies

Energy Value Units
SCF Done: -1073.70601845 Eh
Zero-point correction 0.212119 Eh
Thermal correction to Energy 0.226835 Eh
Thermal correction to Enthalpy 0.227780 Eh
Thermal correction to Gibbs Free Energy 0.168980 Eh
Sum of electronic and zero-point Energies -1073.493900 Eh
Sum of electronic and thermal Energies -1073.479183 Eh
Sum of electronic and thermal Enthalpies -1073.478239 Eh
Sum of electronic and thermal Free Energies -1073.537038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6193 -1.6878 1.2723 5.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3932 -87.9241 -89.9165 -1.0249 -2.4011 4.0659

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