GENERAL INFO

Title: 000127626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66545
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: -1078.38326163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0061 2.2161 -2.3062 6.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9131 -147.0689 -142.0501 -7.1910 17.0257 8.6084

JOB |

Energies

Energy Value Units
SCF Done: -1078.38322192 Eh
Zero-point correction 0.440675 Eh
Thermal correction to Energy 0.464160 Eh
Thermal correction to Enthalpy 0.465104 Eh
Thermal correction to Gibbs Free Energy 0.390742 Eh
Sum of electronic and zero-point Energies -1077.942547 Eh
Sum of electronic and thermal Energies -1077.919062 Eh
Sum of electronic and thermal Enthalpies -1077.918118 Eh
Sum of electronic and thermal Free Energies -1077.992480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0617 -2.0132 -2.3471 6.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9520 -146.5634 -143.0533 -6.6020 -17.2291 -9.1365

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