GENERAL INFO

Title: 000108828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1231.49819984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2300 -0.5373 -0.7355 7.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6266 -119.7334 -127.5053 2.3960 3.4200 -5.1052

JOB |

Energies

Energy Value Units
SCF Done: -1231.49820477 Eh
Zero-point correction 0.317099 Eh
Thermal correction to Energy 0.335961 Eh
Thermal correction to Enthalpy 0.336906 Eh
Thermal correction to Gibbs Free Energy 0.266766 Eh
Sum of electronic and zero-point Energies -1231.181106 Eh
Sum of electronic and thermal Energies -1231.162243 Eh
Sum of electronic and thermal Enthalpies -1231.161299 Eh
Sum of electronic and thermal Free Energies -1231.231439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2468 0.3463 0.6833 7.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1154 -119.8239 -127.1240 -0.1605 -2.8775 -5.1016

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