GENERAL INFO

Title: 000271648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171872
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: -999.677692501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3354 3.4081 -1.6798 5.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9861 -136.3963 -137.2724 -11.1620 11.3603 1.5678

JOB |

Energies

Energy Value Units
SCF Done: -999.677573150 Eh
Zero-point correction 0.367178 Eh
Thermal correction to Energy 0.390131 Eh
Thermal correction to Enthalpy 0.391075 Eh
Thermal correction to Gibbs Free Energy 0.308934 Eh
Sum of electronic and zero-point Energies -999.310395 Eh
Sum of electronic and thermal Energies -999.287442 Eh
Sum of electronic and thermal Enthalpies -999.286498 Eh
Sum of electronic and thermal Free Energies -999.368640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2372 -2.9327 2.5466 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8034 -136.2010 -139.3038 9.2659 -13.4750 1.9330

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