GENERAL INFO

Title: 000157479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95034
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: -1153.47147452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4737 -2.9980 3.0483 4.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0138 -158.3417 -147.2739 4.7218 -8.1001 -5.8896

JOB |

Energies

Energy Value Units
SCF Done: -1153.47147375 Eh
Zero-point correction 0.439982 Eh
Thermal correction to Energy 0.466582 Eh
Thermal correction to Enthalpy 0.467526 Eh
Thermal correction to Gibbs Free Energy 0.385311 Eh
Sum of electronic and zero-point Energies -1153.031492 Eh
Sum of electronic and thermal Energies -1153.004891 Eh
Sum of electronic and thermal Enthalpies -1153.003947 Eh
Sum of electronic and thermal Free Energies -1153.086162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3950 -3.0615 -2.9958 4.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4999 -158.0201 -147.9884 -5.1120 -8.4541 6.1048

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