GENERAL INFO

Title: 000181439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1076.01594356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0689 0.0056 -0.0551 7.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6125 -137.7512 -142.1862 7.6038 -14.7751 4.5954

JOB |

Energies

Energy Value Units
SCF Done: -1076.01586781 Eh
Zero-point correction 0.396715 Eh
Thermal correction to Energy 0.419098 Eh
Thermal correction to Enthalpy 0.420042 Eh
Thermal correction to Gibbs Free Energy 0.343975 Eh
Sum of electronic and zero-point Energies -1075.619153 Eh
Sum of electronic and thermal Energies -1075.596770 Eh
Sum of electronic and thermal Enthalpies -1075.595826 Eh
Sum of electronic and thermal Free Energies -1075.671893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0663 0.2077 -0.0149 7.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7292 -138.0964 -141.6369 -7.9166 -14.6411 -4.5921

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