GENERAL INFO

Title: 000298311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O10
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: -1526.90364076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5641 -1.4994 -1.0905 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9174 -168.3990 -166.6400 -7.3738 13.7052 -1.4548

JOB |

Energies

Energy Value Units
SCF Done: -1526.90351531 Eh
Zero-point correction 0.414133 Eh
Thermal correction to Energy 0.445978 Eh
Thermal correction to Enthalpy 0.446922 Eh
Thermal correction to Gibbs Free Energy 0.348099 Eh
Sum of electronic and zero-point Energies -1526.489382 Eh
Sum of electronic and thermal Energies -1526.457538 Eh
Sum of electronic and thermal Enthalpies -1526.456594 Eh
Sum of electronic and thermal Free Energies -1526.555417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6536 -1.1987 -1.1647 4.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0908 -167.2464 -167.2952 -8.7358 12.8170 -2.2088

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