GENERAL INFO

Title: 000259890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.26938588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 0.5752 0.8174 1.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2529 -137.2443 -138.4452 -15.4679 -5.2619 -2.9181

JOB |

Energies

Energy Value Units
SCF Done: -1003.26937840 Eh
Zero-point correction 0.438184 Eh
Thermal correction to Energy 0.460188 Eh
Thermal correction to Enthalpy 0.461133 Eh
Thermal correction to Gibbs Free Energy 0.388798 Eh
Sum of electronic and zero-point Energies -1002.831194 Eh
Sum of electronic and thermal Energies -1002.809190 Eh
Sum of electronic and thermal Enthalpies -1002.808246 Eh
Sum of electronic and thermal Free Energies -1002.880580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 0.5463 0.8424 1.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0586 -136.8499 -138.7336 -15.1668 -5.6011 -2.9479

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