GENERAL INFO

Title: 000240717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O5
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: -1149.97313978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0634 1.5459 -4.0571 4.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8886 -140.6992 -142.3354 4.9129 -11.0923 -0.7285

JOB |

Energies

Energy Value Units
SCF Done: -1149.97306793 Eh
Zero-point correction 0.375021 Eh
Thermal correction to Energy 0.399989 Eh
Thermal correction to Enthalpy 0.400933 Eh
Thermal correction to Gibbs Free Energy 0.314599 Eh
Sum of electronic and zero-point Energies -1149.598047 Eh
Sum of electronic and thermal Energies -1149.573079 Eh
Sum of electronic and thermal Enthalpies -1149.572135 Eh
Sum of electronic and thermal Free Energies -1149.658469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9419 3.6299 2.4327 4.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6784 -143.9028 -137.1081 7.1361 9.6899 0.7030

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