GENERAL INFO

Title: 000179785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.174477382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4421 1.9035 0.3712 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5814 -103.8341 -109.1687 0.1779 -0.4460 -3.7200

JOB |

Energies

Energy Value Units
SCF Done: -808.174456125 Eh
Zero-point correction 0.314123 Eh
Thermal correction to Energy 0.333277 Eh
Thermal correction to Enthalpy 0.334221 Eh
Thermal correction to Gibbs Free Energy 0.267313 Eh
Sum of electronic and zero-point Energies -807.860333 Eh
Sum of electronic and thermal Energies -807.841180 Eh
Sum of electronic and thermal Enthalpies -807.840235 Eh
Sum of electronic and thermal Free Energies -807.907143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 -1.8813 -0.6650 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6573 -102.6763 -109.7589 -0.9562 -1.4562 -2.8555

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