GENERAL INFO

Title: 000090795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 2
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: -925.717161648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 -2.2433 2.4256 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1618 -122.0997 -126.7704 -2.5747 2.4042 -1.4167

JOB |

Energies

Energy Value Units
SCF Done: -925.717171280 Eh
Zero-point correction 0.385648 Eh
Thermal correction to Energy 0.407048 Eh
Thermal correction to Enthalpy 0.407992 Eh
Thermal correction to Gibbs Free Energy 0.331403 Eh
Sum of electronic and zero-point Energies -925.331523 Eh
Sum of electronic and thermal Energies -925.310123 Eh
Sum of electronic and thermal Enthalpies -925.309179 Eh
Sum of electronic and thermal Free Energies -925.385768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2350 -1.1965 -2.6512 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7782 -124.2288 -126.5175 1.1095 3.6318 0.4167

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