GENERAL INFO

Title: 000156517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1151.12300642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5335 3.1147 -0.0725 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0497 -132.7666 -147.3060 -5.7979 -0.0925 -3.8241

JOB |

Energies

Energy Value Units
SCF Done: -1151.12299554 Eh
Zero-point correction 0.396871 Eh
Thermal correction to Energy 0.422157 Eh
Thermal correction to Enthalpy 0.423101 Eh
Thermal correction to Gibbs Free Energy 0.339837 Eh
Sum of electronic and zero-point Energies -1150.726125 Eh
Sum of electronic and thermal Energies -1150.700838 Eh
Sum of electronic and thermal Enthalpies -1150.699894 Eh
Sum of electronic and thermal Free Energies -1150.783158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4295 3.1942 -0.1303 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3586 -133.6222 -147.0401 -5.4481 0.6145 -4.2774

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