GENERAL INFO

Title: 000031328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1151.14198821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9026 3.9455 -4.9925 6.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4823 -130.9719 -155.0795 -10.0661 12.6082 2.2203

JOB |

Energies

Energy Value Units
SCF Done: -1151.14193035 Eh
Zero-point correction 0.399543 Eh
Thermal correction to Energy 0.422300 Eh
Thermal correction to Enthalpy 0.423244 Eh
Thermal correction to Gibbs Free Energy 0.349291 Eh
Sum of electronic and zero-point Energies -1150.742388 Eh
Sum of electronic and thermal Energies -1150.719630 Eh
Sum of electronic and thermal Enthalpies -1150.718686 Eh
Sum of electronic and thermal Free Energies -1150.792640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8643 -4.1503 4.8464 6.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2970 -130.8083 -155.7014 10.1015 -12.2794 3.6219

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