GENERAL INFO

Title: 000299162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.281920263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7233 -0.2691 -0.8541 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -101.7437 -111.4872 2.9988 -9.0221 -1.4655

JOB |

Energies

Energy Value Units
SCF Done: -845.281880993 Eh
Zero-point correction 0.313893 Eh
Thermal correction to Energy 0.333163 Eh
Thermal correction to Enthalpy 0.334107 Eh
Thermal correction to Gibbs Free Energy 0.264324 Eh
Sum of electronic and zero-point Energies -844.967988 Eh
Sum of electronic and thermal Energies -844.948718 Eh
Sum of electronic and thermal Enthalpies -844.947774 Eh
Sum of electronic and thermal Free Energies -845.017557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7161 0.1037 -0.8952 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8419 -101.9286 -111.8513 3.9675 8.2188 -0.9098

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