GENERAL INFO

Title: 000067123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 6
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: -1225.10497766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0571 0.2302 0.0812 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5890 -170.5506 -154.2925 -10.7016 -0.8343 -8.8689

JOB |

Energies

Energy Value Units
SCF Done: -1225.10500755 Eh
Zero-point correction 0.380533 Eh
Thermal correction to Energy 0.405963 Eh
Thermal correction to Enthalpy 0.406907 Eh
Thermal correction to Gibbs Free Energy 0.317981 Eh
Sum of electronic and zero-point Energies -1224.724474 Eh
Sum of electronic and thermal Energies -1224.699045 Eh
Sum of electronic and thermal Enthalpies -1224.698101 Eh
Sum of electronic and thermal Free Energies -1224.787027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 2.0694 0.1013 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2464 -104.8506 -155.2533 2.1034 -9.7506 0.2789

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