GENERAL INFO

Title: 000073154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1302.63184676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4166 -0.2248 4.3383 6.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1561 -173.5773 -166.0710 26.0532 -7.2980 -14.5159

JOB |

Energies

Energy Value Units
SCF Done: -1302.63187717 Eh
Zero-point correction 0.431359 Eh
Thermal correction to Energy 0.455555 Eh
Thermal correction to Enthalpy 0.456499 Eh
Thermal correction to Gibbs Free Energy 0.381198 Eh
Sum of electronic and zero-point Energies -1302.200519 Eh
Sum of electronic and thermal Energies -1302.176322 Eh
Sum of electronic and thermal Enthalpies -1302.175378 Eh
Sum of electronic and thermal Free Energies -1302.250679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3701 0.6150 4.3472 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7059 -175.4290 -167.0051 24.5813 7.3320 14.3941

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