GENERAL INFO

Title: 000249740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153105
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: -1075.98621832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3268 4.6621 -1.8540 5.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9313 -137.5058 -134.5779 0.9863 -2.4522 -6.8810

JOB |

Energies

Energy Value Units
SCF Done: -1075.98627424 Eh
Zero-point correction 0.394932 Eh
Thermal correction to Energy 0.417915 Eh
Thermal correction to Enthalpy 0.418859 Eh
Thermal correction to Gibbs Free Energy 0.343450 Eh
Sum of electronic and zero-point Energies -1075.591342 Eh
Sum of electronic and thermal Energies -1075.568359 Eh
Sum of electronic and thermal Enthalpies -1075.567415 Eh
Sum of electronic and thermal Free Energies -1075.642825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 -5.0824 -1.0017 5.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0103 -133.3294 -137.1111 3.0061 0.4844 7.1783

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