GENERAL INFO

Title: 000068715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 O 4
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: -1417.64816062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2324 1.1686 1.9354 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9536 -135.3420 -127.8636 23.5682 2.0368 -1.6474

JOB |

Energies

Energy Value Units
SCF Done: -1417.64809904 Eh
Zero-point correction 0.298711 Eh
Thermal correction to Energy 0.319452 Eh
Thermal correction to Enthalpy 0.320396 Eh
Thermal correction to Gibbs Free Energy 0.246089 Eh
Sum of electronic and zero-point Energies -1417.349388 Eh
Sum of electronic and thermal Energies -1417.328647 Eh
Sum of electronic and thermal Enthalpies -1417.327703 Eh
Sum of electronic and thermal Free Energies -1417.402010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2836 -1.0209 1.9577 3.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8737 -133.6558 -128.4080 22.3069 -6.5526 3.4553

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