GENERAL INFO

Title: 000164046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 5
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: -1146.39347283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3438 -3.6993 1.4452 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3744 -140.6842 -150.4329 19.6883 6.4066 -6.8507

JOB |

Energies

Energy Value Units
SCF Done: -1146.39347596 Eh
Zero-point correction 0.309411 Eh
Thermal correction to Energy 0.330870 Eh
Thermal correction to Enthalpy 0.331814 Eh
Thermal correction to Gibbs Free Energy 0.259600 Eh
Sum of electronic and zero-point Energies -1146.084065 Eh
Sum of electronic and thermal Energies -1146.062606 Eh
Sum of electronic and thermal Enthalpies -1146.061662 Eh
Sum of electronic and thermal Free Energies -1146.133875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3292 -3.7249 1.4024 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7483 -140.4679 -150.7867 19.4682 6.8354 -6.4928

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