GENERAL INFO

Title: 000183922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113027
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: -808.223849076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3454 5.9052 2.1544 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1465 -115.9343 -104.2299 -2.3864 -4.1308 -5.0414

JOB |

Energies

Energy Value Units
SCF Done: -808.223837443 Eh
Zero-point correction 0.318689 Eh
Thermal correction to Energy 0.336028 Eh
Thermal correction to Enthalpy 0.336972 Eh
Thermal correction to Gibbs Free Energy 0.274363 Eh
Sum of electronic and zero-point Energies -807.905149 Eh
Sum of electronic and thermal Energies -807.887809 Eh
Sum of electronic and thermal Enthalpies -807.886865 Eh
Sum of electronic and thermal Free Energies -807.949474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3747 5.8268 2.2902 8.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8753 -116.1024 -104.5283 -2.8850 -4.0873 -5.5476

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