GENERAL INFO

Title: 000158729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 10
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: -1529.21134849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3183 2.5330 4.4284 5.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3132 -169.7283 -179.5955 7.1055 -0.3283 10.9498

JOB |

Energies

Energy Value Units
SCF Done: -1529.21109468 Eh
Zero-point correction 0.464342 Eh
Thermal correction to Energy 0.494082 Eh
Thermal correction to Enthalpy 0.495027 Eh
Thermal correction to Gibbs Free Energy 0.399847 Eh
Sum of electronic and zero-point Energies -1528.746752 Eh
Sum of electronic and thermal Energies -1528.717012 Eh
Sum of electronic and thermal Enthalpies -1528.716068 Eh
Sum of electronic and thermal Free Energies -1528.811247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6905 2.3331 -4.4118 5.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8107 -168.1505 -179.6495 -8.1401 -2.1558 -10.5092

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