GENERAL INFO

Title: 000175716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1267.56144783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0345 -0.0067 -0.0016 7.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2504 -113.8241 -124.7105 0.3970 -0.0020 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1267.56144775 Eh
Zero-point correction 0.308066 Eh
Thermal correction to Energy 0.323902 Eh
Thermal correction to Enthalpy 0.324846 Eh
Thermal correction to Gibbs Free Energy 0.266188 Eh
Sum of electronic and zero-point Energies -1267.253382 Eh
Sum of electronic and thermal Energies -1267.237546 Eh
Sum of electronic and thermal Enthalpies -1267.236602 Eh
Sum of electronic and thermal Free Energies -1267.295260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0345 0.0073 0.0000 7.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1997 -113.8241 -124.7105 -0.3450 -0.0003 -0.0001

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