GENERAL INFO

Title: 000244487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149191
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: -926.942147205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 0.6977 1.7899 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6570 -128.0162 -133.8137 1.4699 1.2099 -2.6782

JOB |

Energies

Energy Value Units
SCF Done: -926.942144806 Eh
Zero-point correction 0.410123 Eh
Thermal correction to Energy 0.431535 Eh
Thermal correction to Enthalpy 0.432480 Eh
Thermal correction to Gibbs Free Energy 0.359734 Eh
Sum of electronic and zero-point Energies -926.532022 Eh
Sum of electronic and thermal Energies -926.510609 Eh
Sum of electronic and thermal Enthalpies -926.509665 Eh
Sum of electronic and thermal Free Energies -926.582411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3615 0.7013 -1.7874 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5209 -128.0648 -133.7472 -1.3606 0.8183 2.7513

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