GENERAL INFO

Title: 000195991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 O 4
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: -1304.68589870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9334 2.2162 -2.1673 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0797 -113.0301 -116.3997 2.9904 -12.2319 3.1875

JOB |

Energies

Energy Value Units
SCF Done: -1304.68582467 Eh
Zero-point correction 0.304960 Eh
Thermal correction to Energy 0.325531 Eh
Thermal correction to Enthalpy 0.326475 Eh
Thermal correction to Gibbs Free Energy 0.251162 Eh
Sum of electronic and zero-point Energies -1304.380864 Eh
Sum of electronic and thermal Energies -1304.360293 Eh
Sum of electronic and thermal Enthalpies -1304.359349 Eh
Sum of electronic and thermal Free Energies -1304.434663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2240 2.0116 -2.2216 3.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8844 -114.9095 -115.8619 9.9388 -11.1734 4.9019

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