GENERAL INFO

Title: 000233381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O4
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: -1075.96337033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1195 5.7846 -0.0232 6.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8514 -144.2809 -140.0617 17.8732 1.4025 -3.5325

JOB |

Energies

Energy Value Units
SCF Done: -1075.96336474 Eh
Zero-point correction 0.389993 Eh
Thermal correction to Energy 0.415502 Eh
Thermal correction to Enthalpy 0.416446 Eh
Thermal correction to Gibbs Free Energy 0.331828 Eh
Sum of electronic and zero-point Energies -1075.573372 Eh
Sum of electronic and thermal Energies -1075.547863 Eh
Sum of electronic and thermal Enthalpies -1075.546919 Eh
Sum of electronic and thermal Free Energies -1075.631537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8133 -5.2583 -1.5446 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1817 -135.4122 -142.7390 -16.7395 -6.9848 -3.8983

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