GENERAL INFO

Title: 000191461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1081.99737946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8230 1.9947 0.0546 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4938 -158.2314 -151.2356 3.5073 -9.9711 -7.6932

JOB |

Energies

Energy Value Units
SCF Done: -1081.99737087 Eh
Zero-point correction 0.502730 Eh
Thermal correction to Energy 0.531683 Eh
Thermal correction to Enthalpy 0.532627 Eh
Thermal correction to Gibbs Free Energy 0.435885 Eh
Sum of electronic and zero-point Energies -1081.494641 Eh
Sum of electronic and thermal Energies -1081.465688 Eh
Sum of electronic and thermal Enthalpies -1081.464744 Eh
Sum of electronic and thermal Free Energies -1081.561486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8171 -2.0067 -0.1044 5.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7758 -157.9474 -151.8754 -4.2074 9.9068 -7.8321

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