GENERAL INFO

Title: 000255267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O3
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: -999.669091003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1512 2.5751 2.3128 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5012 -133.3200 -134.5962 12.2979 -8.9508 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -999.669085745 Eh
Zero-point correction 0.366550 Eh
Thermal correction to Energy 0.388868 Eh
Thermal correction to Enthalpy 0.389812 Eh
Thermal correction to Gibbs Free Energy 0.315367 Eh
Sum of electronic and zero-point Energies -999.302536 Eh
Sum of electronic and thermal Energies -999.280218 Eh
Sum of electronic and thermal Enthalpies -999.279273 Eh
Sum of electronic and thermal Free Energies -999.353719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1747 2.5971 2.2659 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5771 -133.3346 -134.8074 12.3694 -8.7458 -1.1397

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