GENERAL INFO

Title: 000145898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1078.39914907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8168 1.7392 -0.3671 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0290 -139.6747 -141.7706 -5.8299 15.3694 -2.1718

JOB |

Energies

Energy Value Units
SCF Done: -1078.39910739 Eh
Zero-point correction 0.443742 Eh
Thermal correction to Energy 0.466314 Eh
Thermal correction to Enthalpy 0.467258 Eh
Thermal correction to Gibbs Free Energy 0.392594 Eh
Sum of electronic and zero-point Energies -1077.955365 Eh
Sum of electronic and thermal Energies -1077.932794 Eh
Sum of electronic and thermal Enthalpies -1077.931849 Eh
Sum of electronic and thermal Free Energies -1078.006514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 1.7456 -0.3403 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5176 -139.4727 -142.2044 -5.8717 16.1946 -2.0860

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