GENERAL INFO

Title: 000094115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 O 1
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: -1310.00003074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 -1.2331 0.7919 7.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4401 -137.7557 -135.9656 6.4039 -3.9143 6.8020

JOB |

Energies

Energy Value Units
SCF Done: -1310.00002170 Eh
Zero-point correction 0.372917 Eh
Thermal correction to Energy 0.395380 Eh
Thermal correction to Enthalpy 0.396324 Eh
Thermal correction to Gibbs Free Energy 0.316421 Eh
Sum of electronic and zero-point Energies -1309.627105 Eh
Sum of electronic and thermal Energies -1309.604642 Eh
Sum of electronic and thermal Enthalpies -1309.603698 Eh
Sum of electronic and thermal Free Energies -1309.683600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2356 -1.0148 0.8368 7.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2133 -136.8384 -136.2726 3.6162 -4.1927 6.5944

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