GENERAL INFO

Title: 000222640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClO3
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: -1423.36020955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9551 -1.4948 -2.5612 4.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6579 -146.0934 -142.7971 5.6706 6.7563 -3.0778

JOB |

Energies

Energy Value Units
SCF Done: -1423.36003547 Eh
Zero-point correction 0.399203 Eh
Thermal correction to Energy 0.421140 Eh
Thermal correction to Enthalpy 0.422084 Eh
Thermal correction to Gibbs Free Energy 0.346001 Eh
Sum of electronic and zero-point Energies -1422.960833 Eh
Sum of electronic and thermal Energies -1422.938896 Eh
Sum of electronic and thermal Enthalpies -1422.937952 Eh
Sum of electronic and thermal Free Energies -1423.014034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3849 2.4368 -0.3637 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8247 -142.0903 -143.3558 -7.1017 3.1816 2.9755

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