GENERAL INFO

Title: 000065158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1077.23156436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 -1.8910 -4.7177 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7059 -134.7487 -156.2163 -2.3022 -11.4623 -9.2928

JOB |

Energies

Energy Value Units
SCF Done: -1077.23154243 Eh
Zero-point correction 0.418650 Eh
Thermal correction to Energy 0.440887 Eh
Thermal correction to Enthalpy 0.441831 Eh
Thermal correction to Gibbs Free Energy 0.369980 Eh
Sum of electronic and zero-point Energies -1076.812892 Eh
Sum of electronic and thermal Energies -1076.790655 Eh
Sum of electronic and thermal Enthalpies -1076.789711 Eh
Sum of electronic and thermal Free Energies -1076.861562 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0384 1.4976 -4.8628 5.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6022 -133.5581 -158.0351 -1.4263 11.6278 7.7469

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