GENERAL INFO

Title: 000201999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1268.78038281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9701 -0.6666 -0.3514 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5187 -124.5152 -122.3754 -4.8704 1.3179 11.2052

JOB |

Energies

Energy Value Units
SCF Done: -1268.78035291 Eh
Zero-point correction 0.333581 Eh
Thermal correction to Energy 0.352759 Eh
Thermal correction to Enthalpy 0.353703 Eh
Thermal correction to Gibbs Free Energy 0.284822 Eh
Sum of electronic and zero-point Energies -1268.446772 Eh
Sum of electronic and thermal Energies -1268.427594 Eh
Sum of electronic and thermal Enthalpies -1268.426650 Eh
Sum of electronic and thermal Free Energies -1268.495531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9629 -0.7590 -0.1822 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5519 -121.3662 -125.7110 -3.9207 1.7788 11.1777

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