GENERAL INFO

Title: 000190794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114079
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: -883.352111130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 5.2379 1.8545 5.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5829 -113.0254 -112.1903 -5.2571 -0.2013 -4.1054

JOB |

Energies

Energy Value Units
SCF Done: -883.352157893 Eh
Zero-point correction 0.320563 Eh
Thermal correction to Energy 0.339500 Eh
Thermal correction to Enthalpy 0.340444 Eh
Thermal correction to Gibbs Free Energy 0.275125 Eh
Sum of electronic and zero-point Energies -883.031595 Eh
Sum of electronic and thermal Energies -883.012658 Eh
Sum of electronic and thermal Enthalpies -883.011714 Eh
Sum of electronic and thermal Free Energies -883.077033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6158 4.2689 -2.7318 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5552 -113.2296 -114.0950 6.1098 -0.8948 4.4915

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