GENERAL INFO

Title: 000243629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O4
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: -1075.99082184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 1.0191 0.0652 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0849 -124.1315 -132.7718 0.0976 -2.7443 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -1075.99079950 Eh
Zero-point correction 0.394738 Eh
Thermal correction to Energy 0.417791 Eh
Thermal correction to Enthalpy 0.418735 Eh
Thermal correction to Gibbs Free Energy 0.341449 Eh
Sum of electronic and zero-point Energies -1075.596062 Eh
Sum of electronic and thermal Energies -1075.573008 Eh
Sum of electronic and thermal Enthalpies -1075.572064 Eh
Sum of electronic and thermal Free Energies -1075.649350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0474 -1.0205 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8462 -132.0270 -124.3104 -0.8092 -0.0037 -0.3469

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