GENERAL INFO

Title: 000156678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 5
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: -1149.94211393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4620 5.4433 -0.7217 5.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4234 -151.9479 -150.2195 14.9294 7.8394 -8.9633

JOB |

Energies

Energy Value Units
SCF Done: -1149.94214729 Eh
Zero-point correction 0.373460 Eh
Thermal correction to Energy 0.397540 Eh
Thermal correction to Enthalpy 0.398484 Eh
Thermal correction to Gibbs Free Energy 0.321230 Eh
Sum of electronic and zero-point Energies -1149.568687 Eh
Sum of electronic and thermal Energies -1149.544607 Eh
Sum of electronic and thermal Enthalpies -1149.543663 Eh
Sum of electronic and thermal Free Energies -1149.620917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 -5.4492 1.1190 5.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8391 -155.0490 -148.5844 -15.6612 -6.7918 -8.1775

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