GENERAL INFO

Title: 000254190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.728741351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8486 4.5295 0.1491 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7123 -126.6219 -131.9138 -4.0469 -4.6208 -3.1012

JOB |

Energies

Energy Value Units
SCF Done: -925.728733851 Eh
Zero-point correction 0.390032 Eh
Thermal correction to Energy 0.409834 Eh
Thermal correction to Enthalpy 0.410779 Eh
Thermal correction to Gibbs Free Energy 0.342871 Eh
Sum of electronic and zero-point Energies -925.338701 Eh
Sum of electronic and thermal Energies -925.318899 Eh
Sum of electronic and thermal Enthalpies -925.317955 Eh
Sum of electronic and thermal Free Energies -925.385862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8853 4.5120 0.2079 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5952 -126.8275 -132.0215 -3.7952 -4.7271 -3.0936

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