GENERAL INFO

Title: 000028731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 O 5
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: -1532.02547001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4921 -0.0934 -2.3426 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5172 -144.3601 -137.9867 4.9225 -1.4904 4.8673

JOB |

Energies

Energy Value Units
SCF Done: -1532.02538140 Eh
Zero-point correction 0.332421 Eh
Thermal correction to Energy 0.355328 Eh
Thermal correction to Enthalpy 0.356273 Eh
Thermal correction to Gibbs Free Energy 0.275969 Eh
Sum of electronic and zero-point Energies -1531.692960 Eh
Sum of electronic and thermal Energies -1531.670053 Eh
Sum of electronic and thermal Enthalpies -1531.669109 Eh
Sum of electronic and thermal Free Energies -1531.749413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 -0.4723 -2.3782 2.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9315 -145.2084 -138.9228 8.5510 -0.7636 5.0942

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