GENERAL INFO

Title: 000168722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.314072824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1527 -3.9810 -3.9978 6.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4005 -117.2483 -115.9260 -16.1384 8.5237 -0.8326

JOB |

Energies

Energy Value Units
SCF Done: -883.314068815 Eh
Zero-point correction 0.323686 Eh
Thermal correction to Energy 0.340731 Eh
Thermal correction to Enthalpy 0.341675 Eh
Thermal correction to Gibbs Free Energy 0.281134 Eh
Sum of electronic and zero-point Energies -882.990382 Eh
Sum of electronic and thermal Energies -882.973338 Eh
Sum of electronic and thermal Enthalpies -882.972393 Eh
Sum of electronic and thermal Free Energies -883.032935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 -3.9898 4.0679 6.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0513 -118.1427 -116.0167 16.5307 8.0223 1.0887

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