GENERAL INFO

Title: 000131839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1377.54243190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1449 1.2017 3.1304 4.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8849 -169.0797 -172.5774 -15.5081 9.5642 4.5687

JOB |

Energies

Energy Value Units
SCF Done: -1377.54246000 Eh
Zero-point correction 0.415761 Eh
Thermal correction to Energy 0.444489 Eh
Thermal correction to Enthalpy 0.445433 Eh
Thermal correction to Gibbs Free Energy 0.356569 Eh
Sum of electronic and zero-point Energies -1377.126699 Eh
Sum of electronic and thermal Energies -1377.097971 Eh
Sum of electronic and thermal Enthalpies -1377.097027 Eh
Sum of electronic and thermal Free Energies -1377.185891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2626 -1.4188 2.9117 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2387 -174.4845 -165.6292 -18.5877 -4.8303 0.9027

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