GENERAL INFO

Title: 000132915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68638
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: -1075.98930756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -4.4383 0.3742 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0362 -128.7846 -138.8942 -2.6177 -16.8620 -1.1078

JOB |

Energies

Energy Value Units
SCF Done: -1075.98927132 Eh
Zero-point correction 0.392008 Eh
Thermal correction to Energy 0.417125 Eh
Thermal correction to Enthalpy 0.418069 Eh
Thermal correction to Gibbs Free Energy 0.336332 Eh
Sum of electronic and zero-point Energies -1075.597263 Eh
Sum of electronic and thermal Energies -1075.572147 Eh
Sum of electronic and thermal Enthalpies -1075.571203 Eh
Sum of electronic and thermal Free Energies -1075.652939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 0.2254 4.4492 4.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2028 -137.8627 -129.7443 -16.1480 0.8026 0.4181

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