GENERAL INFO

Title: 000177175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105153
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: -808.142410985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3960 -0.6629 1.6750 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8978 -110.4109 -103.7662 -14.8836 1.5338 -2.3302

JOB |

Energies

Energy Value Units
SCF Done: -808.142399876 Eh
Zero-point correction 0.315344 Eh
Thermal correction to Energy 0.333598 Eh
Thermal correction to Enthalpy 0.334542 Eh
Thermal correction to Gibbs Free Energy 0.270610 Eh
Sum of electronic and zero-point Energies -807.827055 Eh
Sum of electronic and thermal Energies -807.808802 Eh
Sum of electronic and thermal Enthalpies -807.807858 Eh
Sum of electronic and thermal Free Energies -807.871790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 -0.7580 1.6584 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0039 -110.4513 -104.1014 -15.2174 1.1194 -2.4070

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