GENERAL INFO

Title: 000156826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 5
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: -1153.53164330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9249 8.3304 0.9216 9.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8118 -162.4799 -150.8391 -3.0243 -5.1154 -0.5120

JOB |

Energies

Energy Value Units
SCF Done: -1153.53155704 Eh
Zero-point correction 0.447238 Eh
Thermal correction to Energy 0.469871 Eh
Thermal correction to Enthalpy 0.470815 Eh
Thermal correction to Gibbs Free Energy 0.399011 Eh
Sum of electronic and zero-point Energies -1153.084319 Eh
Sum of electronic and thermal Energies -1153.061686 Eh
Sum of electronic and thermal Enthalpies -1153.060742 Eh
Sum of electronic and thermal Free Energies -1153.132546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9882 8.3291 0.6127 9.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1765 -162.5425 -150.8516 -3.5103 -4.9772 -0.0603

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