GENERAL INFO

Title: 000188528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1342.75378750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 1.4578 -0.5897 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1846 -136.1121 -126.7044 12.0264 5.3107 1.8307

JOB |

Energies

Energy Value Units
SCF Done: -1342.75376759 Eh
Zero-point correction 0.309776 Eh
Thermal correction to Energy 0.331532 Eh
Thermal correction to Enthalpy 0.332476 Eh
Thermal correction to Gibbs Free Energy 0.255888 Eh
Sum of electronic and zero-point Energies -1342.443991 Eh
Sum of electronic and thermal Energies -1342.422236 Eh
Sum of electronic and thermal Enthalpies -1342.421292 Eh
Sum of electronic and thermal Free Energies -1342.497880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0458 -1.4952 0.6955 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3480 -134.9668 -126.9577 -13.2647 -4.3328 1.8294

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