GENERAL INFO

Title: 000238277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145669
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: -809.378487284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 -0.0233 2.0066 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6126 -107.3865 -108.4388 8.7789 -6.9380 -3.3167

JOB |

Energies

Energy Value Units
SCF Done: -809.378434421 Eh
Zero-point correction 0.339870 Eh
Thermal correction to Energy 0.358474 Eh
Thermal correction to Enthalpy 0.359418 Eh
Thermal correction to Gibbs Free Energy 0.292564 Eh
Sum of electronic and zero-point Energies -809.038565 Eh
Sum of electronic and thermal Energies -809.019961 Eh
Sum of electronic and thermal Enthalpies -809.019017 Eh
Sum of electronic and thermal Free Energies -809.085871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 -1.5710 -1.2125 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9103 -104.9773 -110.9018 -11.1477 1.7798 -0.6568

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