GENERAL INFO

Title: 000065078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1042.75773745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 -4.5698 -1.5156 4.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5018 -147.6641 -144.2634 22.5260 6.0759 -7.8568

JOB |

Energies

Energy Value Units
SCF Done: -1042.75763795 Eh
Zero-point correction 0.474754 Eh
Thermal correction to Energy 0.501560 Eh
Thermal correction to Enthalpy 0.502504 Eh
Thermal correction to Gibbs Free Energy 0.408737 Eh
Sum of electronic and zero-point Energies -1042.282884 Eh
Sum of electronic and thermal Energies -1042.256078 Eh
Sum of electronic and thermal Enthalpies -1042.255134 Eh
Sum of electronic and thermal Free Energies -1042.348901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 -4.8108 -0.0590 4.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3475 -152.2186 -139.9626 24.6340 -0.7498 -6.1833

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