GENERAL INFO

Title: 000254626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157162
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: -926.918264015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8482 -0.4441 -1.0035 2.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7072 -125.4419 -132.8827 -19.6693 -21.6942 -3.3133

JOB |

Energies

Energy Value Units
SCF Done: -926.918271963 Eh
Zero-point correction 0.409528 Eh
Thermal correction to Energy 0.430427 Eh
Thermal correction to Enthalpy 0.431371 Eh
Thermal correction to Gibbs Free Energy 0.360847 Eh
Sum of electronic and zero-point Energies -926.508744 Eh
Sum of electronic and thermal Energies -926.487845 Eh
Sum of electronic and thermal Enthalpies -926.486901 Eh
Sum of electronic and thermal Free Energies -926.557425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8482 0.4921 0.9804 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5266 -126.1991 -132.5404 20.9346 21.0482 -3.6088

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