GENERAL INFO

Title: 000096478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 1
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: -962.689034970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2213 2.5631 1.3503 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2848 -81.7155 -88.3643 11.9579 8.9182 -2.6730

JOB |

Energies

Energy Value Units
SCF Done: -962.689038456 Eh
Zero-point correction 0.232496 Eh
Thermal correction to Energy 0.246577 Eh
Thermal correction to Enthalpy 0.247521 Eh
Thermal correction to Gibbs Free Energy 0.188185 Eh
Sum of electronic and zero-point Energies -962.456542 Eh
Sum of electronic and thermal Energies -962.442461 Eh
Sum of electronic and thermal Enthalpies -962.441517 Eh
Sum of electronic and thermal Free Energies -962.500853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2980 2.5126 1.4283 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8144 -80.8349 -87.4272 10.0608 8.5447 -1.4085

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