GENERAL INFO

Title: 000192881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 O 2
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: -1192.47729018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 3.0195 -0.4476 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2855 -118.3914 -111.4388 4.9834 -1.9035 1.9731

JOB |

Energies

Energy Value Units
SCF Done: -1192.47728577 Eh
Zero-point correction 0.306014 Eh
Thermal correction to Energy 0.323773 Eh
Thermal correction to Enthalpy 0.324717 Eh
Thermal correction to Gibbs Free Energy 0.258480 Eh
Sum of electronic and zero-point Energies -1192.171271 Eh
Sum of electronic and thermal Energies -1192.153512 Eh
Sum of electronic and thermal Enthalpies -1192.152568 Eh
Sum of electronic and thermal Free Energies -1192.218805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 -3.0254 0.4348 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2347 -117.5771 -111.4094 -4.9641 1.8561 1.8258

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