GENERAL INFO

Title: 000226333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5
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: -920.433826755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2180 -1.5216 -0.5769 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0936 -103.8102 -115.4035 11.5036 5.1421 -3.7163

JOB |

Energies

Energy Value Units
SCF Done: -920.433797683 Eh
Zero-point correction 0.317759 Eh
Thermal correction to Energy 0.338137 Eh
Thermal correction to Enthalpy 0.339081 Eh
Thermal correction to Gibbs Free Energy 0.267852 Eh
Sum of electronic and zero-point Energies -920.116038 Eh
Sum of electronic and thermal Energies -920.095660 Eh
Sum of electronic and thermal Enthalpies -920.094716 Eh
Sum of electronic and thermal Free Energies -920.165945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 1.5455 -0.4399 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3268 -104.7695 -114.9605 11.8253 -3.8315 4.8708

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