GENERAL INFO

Title: 000026515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 4
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: -1074.77979296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.4188 0.0004 3.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1101 -154.3703 -149.5148 0.0013 -10.7629 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1074.77977425 Eh
Zero-point correction 0.367047 Eh
Thermal correction to Energy 0.391461 Eh
Thermal correction to Enthalpy 0.392405 Eh
Thermal correction to Gibbs Free Energy 0.313794 Eh
Sum of electronic and zero-point Energies -1074.412727 Eh
Sum of electronic and thermal Energies -1074.388313 Eh
Sum of electronic and thermal Enthalpies -1074.387369 Eh
Sum of electronic and thermal Free Energies -1074.465981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.4189 -0.0004 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7805 -154.9765 -149.8451 -0.0014 10.5187 -0.0009

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