GENERAL INFO

Title: 000226254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O4
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: -1077.16610449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4233 -0.8084 -1.5737 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0584 -136.7159 -145.9445 -3.1078 3.4593 -0.9531

JOB |

Energies

Energy Value Units
SCF Done: -1077.16605803 Eh
Zero-point correction 0.412961 Eh
Thermal correction to Energy 0.438087 Eh
Thermal correction to Enthalpy 0.439031 Eh
Thermal correction to Gibbs Free Energy 0.354165 Eh
Sum of electronic and zero-point Energies -1076.753097 Eh
Sum of electronic and thermal Energies -1076.727971 Eh
Sum of electronic and thermal Enthalpies -1076.727027 Eh
Sum of electronic and thermal Free Energies -1076.811893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 0.5201 1.6978 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1449 -139.0309 -142.8115 5.2916 0.4342 -4.4918

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