GENERAL INFO

Title: 000297900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6
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: -1188.27196272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1594 -2.1098 -5.2004 6.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0605 -146.9196 -146.9472 -3.6965 -0.8921 -4.5929

JOB |

Energies

Energy Value Units
SCF Done: -1188.27191406 Eh
Zero-point correction 0.392383 Eh
Thermal correction to Energy 0.419932 Eh
Thermal correction to Enthalpy 0.420876 Eh
Thermal correction to Gibbs Free Energy 0.330865 Eh
Sum of electronic and zero-point Energies -1187.879532 Eh
Sum of electronic and thermal Energies -1187.851982 Eh
Sum of electronic and thermal Enthalpies -1187.851038 Eh
Sum of electronic and thermal Free Energies -1187.941049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0064 2.9682 5.5637 6.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4370 -143.0757 -146.9211 7.1454 2.2163 -3.6051

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