GENERAL INFO

Title: 000095519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60998
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: -1076.00362906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 3.2930 0.3405 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2865 -150.9858 -133.4653 3.4757 -16.5962 -2.6867

JOB |

Energies

Energy Value Units
SCF Done: -1076.00360004 Eh
Zero-point correction 0.392898 Eh
Thermal correction to Energy 0.417351 Eh
Thermal correction to Enthalpy 0.418295 Eh
Thermal correction to Gibbs Free Energy 0.337969 Eh
Sum of electronic and zero-point Energies -1075.610702 Eh
Sum of electronic and thermal Energies -1075.586249 Eh
Sum of electronic and thermal Enthalpies -1075.585305 Eh
Sum of electronic and thermal Free Energies -1075.665631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9247 3.2466 0.1288 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9007 -151.0165 -136.5115 2.7323 -13.0183 -1.7000

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