GENERAL INFO

Title: 000230524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClO2
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: -1232.87422790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8618 -0.8998 -0.1931 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5371 -122.1207 -126.2727 4.8066 -4.4225 -3.0884

JOB |

Energies

Energy Value Units
SCF Done: -1232.87426131 Eh
Zero-point correction 0.355111 Eh
Thermal correction to Energy 0.375037 Eh
Thermal correction to Enthalpy 0.375982 Eh
Thermal correction to Gibbs Free Energy 0.304587 Eh
Sum of electronic and zero-point Energies -1232.519151 Eh
Sum of electronic and thermal Energies -1232.499224 Eh
Sum of electronic and thermal Enthalpies -1232.498280 Eh
Sum of electronic and thermal Free Energies -1232.569674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8964 0.7686 0.3555 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3566 -120.5345 -126.8903 -5.7569 3.9507 -2.7027

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