GENERAL INFO

Title: 000254192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.529747437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3056 -1.1991 -0.7505 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1538 -124.9480 -131.4926 -24.7273 -6.5324 -1.1380

JOB |

Energies

Energy Value Units
SCF Done: -924.529763028 Eh
Zero-point correction 0.366840 Eh
Thermal correction to Energy 0.386404 Eh
Thermal correction to Enthalpy 0.387349 Eh
Thermal correction to Gibbs Free Energy 0.319728 Eh
Sum of electronic and zero-point Energies -924.162923 Eh
Sum of electronic and thermal Energies -924.143359 Eh
Sum of electronic and thermal Enthalpies -924.142414 Eh
Sum of electronic and thermal Free Energies -924.210035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2873 1.2252 0.7641 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4293 -125.5430 -131.5571 24.6265 6.6566 -1.2547

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