GENERAL INFO

Title: 000122739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1379.91695255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3277 7.5903 3.6052 10.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8503 -166.0143 -188.0414 6.0390 -20.2684 3.0015

JOB |

Energies

Energy Value Units
SCF Done: -1379.91692259 Eh
Zero-point correction 0.464062 Eh
Thermal correction to Energy 0.491948 Eh
Thermal correction to Enthalpy 0.492892 Eh
Thermal correction to Gibbs Free Energy 0.406863 Eh
Sum of electronic and zero-point Energies -1379.452861 Eh
Sum of electronic and thermal Energies -1379.424975 Eh
Sum of electronic and thermal Enthalpies -1379.424030 Eh
Sum of electronic and thermal Free Energies -1379.510060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2796 -7.3258 -4.1888 10.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4194 -167.0363 -186.1894 -7.1804 21.3386 3.6951

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