GENERAL INFO

Title: 000194464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115452
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: -1076.02521254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -7.7578 -0.4923 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4883 -149.8424 -140.9207 12.7852 -0.7929 -0.3493

JOB |

Energies

Energy Value Units
SCF Done: -1076.02512306 Eh
Zero-point correction 0.393261 Eh
Thermal correction to Energy 0.416898 Eh
Thermal correction to Enthalpy 0.417842 Eh
Thermal correction to Gibbs Free Energy 0.340274 Eh
Sum of electronic and zero-point Energies -1075.631862 Eh
Sum of electronic and thermal Energies -1075.608225 Eh
Sum of electronic and thermal Enthalpies -1075.607281 Eh
Sum of electronic and thermal Free Energies -1075.684849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1069 -7.7218 0.8916 7.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2934 -150.2065 -141.0031 -12.7652 0.0084 1.0557

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