GENERAL INFO

Title: 000020104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1076.02508091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3453 -0.9243 -2.5727 6.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3134 -143.4868 -133.8714 -21.5645 8.4211 1.8975

JOB |

Energies

Energy Value Units
SCF Done: -1076.02491366 Eh
Zero-point correction 0.395808 Eh
Thermal correction to Energy 0.417240 Eh
Thermal correction to Enthalpy 0.418184 Eh
Thermal correction to Gibbs Free Energy 0.346082 Eh
Sum of electronic and zero-point Energies -1075.629106 Eh
Sum of electronic and thermal Energies -1075.607674 Eh
Sum of electronic and thermal Enthalpies -1075.606730 Eh
Sum of electronic and thermal Free Energies -1075.678832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3580 1.1934 2.4368 6.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0875 -141.8206 -134.5402 19.2953 -11.2209 2.8363

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