GENERAL INFO

Title: 000221707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.411758115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6538 0.6755 -2.5506 3.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7593 -101.8380 -107.4636 -0.6977 4.3220 -5.2621

JOB |

Energies

Energy Value Units
SCF Done: -809.411671364 Eh
Zero-point correction 0.338529 Eh
Thermal correction to Energy 0.357468 Eh
Thermal correction to Enthalpy 0.358412 Eh
Thermal correction to Gibbs Free Energy 0.286982 Eh
Sum of electronic and zero-point Energies -809.073143 Eh
Sum of electronic and thermal Energies -809.054203 Eh
Sum of electronic and thermal Enthalpies -809.053259 Eh
Sum of electronic and thermal Free Energies -809.124690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 -1.6759 2.0048 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9769 -101.9279 -107.2031 5.4668 -3.4962 -3.7649

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