GENERAL INFO

Title: 000014631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9185
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: -808.191314395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1256 -6.9404 2.3866 8.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4008 -121.8304 -103.5476 -10.9292 3.0934 2.7272

JOB |

Energies

Energy Value Units
SCF Done: -808.191298208 Eh
Zero-point correction 0.319472 Eh
Thermal correction to Energy 0.336024 Eh
Thermal correction to Enthalpy 0.336969 Eh
Thermal correction to Gibbs Free Energy 0.276810 Eh
Sum of electronic and zero-point Energies -807.871826 Eh
Sum of electronic and thermal Energies -807.855274 Eh
Sum of electronic and thermal Enthalpies -807.854330 Eh
Sum of electronic and thermal Free Energies -807.914488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0403 7.0002 -2.3577 8.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6290 -122.7992 -103.3094 11.4398 -2.9735 2.4746

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