GENERAL INFO

Title: 000250289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O4
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: -1036.77073713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2063 0.6395 3.7261 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7541 -132.8547 -140.0564 -8.4921 -5.6451 9.1271

JOB |

Energies

Energy Value Units
SCF Done: -1036.77076025 Eh
Zero-point correction 0.368639 Eh
Thermal correction to Energy 0.389163 Eh
Thermal correction to Enthalpy 0.390107 Eh
Thermal correction to Gibbs Free Energy 0.320413 Eh
Sum of electronic and zero-point Energies -1036.402121 Eh
Sum of electronic and thermal Energies -1036.381597 Eh
Sum of electronic and thermal Enthalpies -1036.380653 Eh
Sum of electronic and thermal Free Energies -1036.450347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 -0.6607 3.7138 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0235 -132.7189 -140.3813 -8.3779 5.4748 -9.0616

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