GENERAL INFO

Title: 000248585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.914893527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2869 -1.8969 0.5967 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9738 -126.2467 -131.4465 -18.6432 -19.6762 -1.4455

JOB |

Energies

Energy Value Units
SCF Done: -926.914888585 Eh
Zero-point correction 0.409862 Eh
Thermal correction to Energy 0.430750 Eh
Thermal correction to Enthalpy 0.431694 Eh
Thermal correction to Gibbs Free Energy 0.361391 Eh
Sum of electronic and zero-point Energies -926.505027 Eh
Sum of electronic and thermal Energies -926.484139 Eh
Sum of electronic and thermal Enthalpies -926.483194 Eh
Sum of electronic and thermal Free Energies -926.553497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2851 1.8920 -0.6183 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9208 -126.4107 -131.6617 19.3743 19.6635 -1.8178

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