GENERAL INFO

Title: 000239029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO2
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: -1306.57402854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9577 3.3777 0.7548 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3468 -130.3258 -126.3830 -9.9426 8.6540 3.2934

JOB |

Energies

Energy Value Units
SCF Done: -1306.57403247 Eh
Zero-point correction 0.319654 Eh
Thermal correction to Energy 0.340693 Eh
Thermal correction to Enthalpy 0.341637 Eh
Thermal correction to Gibbs Free Energy 0.268315 Eh
Sum of electronic and zero-point Energies -1306.254378 Eh
Sum of electronic and thermal Energies -1306.233339 Eh
Sum of electronic and thermal Enthalpies -1306.232395 Eh
Sum of electronic and thermal Free Energies -1306.305717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8788 2.5612 -2.3587 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2673 -130.8700 -124.8569 13.9514 2.5608 0.2348

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