GENERAL INFO

Title: 000225879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.348938587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6177 -0.4238 -1.7636 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6754 -108.6239 -118.2099 -1.1511 -0.0783 -4.1650

JOB |

Energies

Energy Value Units
SCF Done: -883.348833175 Eh
Zero-point correction 0.320172 Eh
Thermal correction to Energy 0.340401 Eh
Thermal correction to Enthalpy 0.341345 Eh
Thermal correction to Gibbs Free Energy 0.265840 Eh
Sum of electronic and zero-point Energies -883.028661 Eh
Sum of electronic and thermal Energies -883.008433 Eh
Sum of electronic and thermal Enthalpies -883.007488 Eh
Sum of electronic and thermal Free Energies -883.082994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 -0.4042 -1.7241 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3382 -109.2923 -117.7845 0.0049 0.8837 -4.6368

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