GENERAL INFO

Title: 000257818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.558070105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.2230 -0.0410 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0834 -123.0171 -134.3232 0.0516 -3.9448 0.0980

JOB |

Energies

Energy Value Units
SCF Done: -924.558074462 Eh
Zero-point correction 0.362937 Eh
Thermal correction to Energy 0.384864 Eh
Thermal correction to Enthalpy 0.385808 Eh
Thermal correction to Gibbs Free Energy 0.307082 Eh
Sum of electronic and zero-point Energies -924.195137 Eh
Sum of electronic and thermal Energies -924.173211 Eh
Sum of electronic and thermal Enthalpies -924.172267 Eh
Sum of electronic and thermal Free Energies -924.250993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 5.2231 0.0046 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1292 -123.3087 -134.2782 -0.0121 3.6190 0.0007

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