GENERAL INFO

Title: 000164951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 7
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: -1263.34025013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4757 2.2288 -3.5486 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3662 -155.4396 -154.4430 14.3358 4.9085 -4.8830

JOB |

Energies

Energy Value Units
SCF Done: -1263.34031393 Eh
Zero-point correction 0.398291 Eh
Thermal correction to Energy 0.424765 Eh
Thermal correction to Enthalpy 0.425709 Eh
Thermal correction to Gibbs Free Energy 0.341337 Eh
Sum of electronic and zero-point Energies -1262.942023 Eh
Sum of electronic and thermal Energies -1262.915549 Eh
Sum of electronic and thermal Enthalpies -1262.914604 Eh
Sum of electronic and thermal Free Energies -1262.998977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4468 1.8061 3.7997 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4310 -152.2974 -154.1488 -14.8892 4.4598 3.4836

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