GENERAL INFO

Title: 000085456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54320
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: -1225.13035219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2821 -3.0511 2.4072 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0993 -152.2468 -155.3727 12.6116 -9.8728 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -1225.13036059 Eh
Zero-point correction 0.378587 Eh
Thermal correction to Energy 0.404109 Eh
Thermal correction to Enthalpy 0.405053 Eh
Thermal correction to Gibbs Free Energy 0.318408 Eh
Sum of electronic and zero-point Energies -1224.751774 Eh
Sum of electronic and thermal Energies -1224.726252 Eh
Sum of electronic and thermal Enthalpies -1224.725307 Eh
Sum of electronic and thermal Free Energies -1224.811952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3748 -3.8547 -0.0004 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2807 -150.7202 -155.3701 17.8861 0.4032 0.3653

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