GENERAL INFO

Title: 000192228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1080.76676464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6014 -0.7752 0.9952 4.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3407 -144.3793 -148.6865 19.9468 -21.2387 6.8140

JOB |

Energies

Energy Value Units
SCF Done: -1080.76675426 Eh
Zero-point correction 0.484218 Eh
Thermal correction to Energy 0.509473 Eh
Thermal correction to Enthalpy 0.510417 Eh
Thermal correction to Gibbs Free Energy 0.431576 Eh
Sum of electronic and zero-point Energies -1080.282536 Eh
Sum of electronic and thermal Energies -1080.257281 Eh
Sum of electronic and thermal Enthalpies -1080.256337 Eh
Sum of electronic and thermal Free Energies -1080.335178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6087 0.7229 -0.9987 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5770 -144.3865 -148.9833 -19.6253 21.8198 6.8965

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