GENERAL INFO

Title: 000151036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.47411868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8069 0.1282 -1.4609 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3991 -137.6973 -153.8209 -15.3162 17.5689 5.6525

JOB |

Energies

Energy Value Units
SCF Done: -1116.47412796 Eh
Zero-point correction 0.448572 Eh
Thermal correction to Energy 0.472036 Eh
Thermal correction to Enthalpy 0.472980 Eh
Thermal correction to Gibbs Free Energy 0.395895 Eh
Sum of electronic and zero-point Energies -1116.025556 Eh
Sum of electronic and thermal Energies -1116.002092 Eh
Sum of electronic and thermal Enthalpies -1116.001148 Eh
Sum of electronic and thermal Free Energies -1116.078233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8025 0.1185 1.4703 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6352 -137.5861 -153.9880 15.0024 17.8751 -5.6162

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