GENERAL INFO

Title: 000017721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11775
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: -1081.87060129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.6705 0.0079 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8658 -143.9889 -138.6593 -0.0532 0.1540 0.0353

JOB |

Energies

Energy Value Units
SCF Done: -1081.87060987 Eh
Zero-point correction 0.495770 Eh
Thermal correction to Energy 0.525774 Eh
Thermal correction to Enthalpy 0.526718 Eh
Thermal correction to Gibbs Free Energy 0.432713 Eh
Sum of electronic and zero-point Energies -1081.374840 Eh
Sum of electronic and thermal Energies -1081.344836 Eh
Sum of electronic and thermal Enthalpies -1081.343892 Eh
Sum of electronic and thermal Free Energies -1081.437897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.6716 0.0024 0.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9786 -144.0891 -138.5425 -0.0113 -1.0825 0.0121

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