GENERAL INFO

Title: 000183038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 5
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: -1115.45562998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3845 1.5699 3.3715 5.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1441 -136.8902 -139.9739 -17.5985 7.6266 3.9189

JOB |

Energies

Energy Value Units
SCF Done: -1115.45556300 Eh
Zero-point correction 0.430220 Eh
Thermal correction to Energy 0.458198 Eh
Thermal correction to Enthalpy 0.459142 Eh
Thermal correction to Gibbs Free Energy 0.369622 Eh
Sum of electronic and zero-point Energies -1115.025343 Eh
Sum of electronic and thermal Energies -1114.997365 Eh
Sum of electronic and thermal Enthalpies -1114.996421 Eh
Sum of electronic and thermal Free Energies -1115.085941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5628 3.0373 1.7378 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9004 -133.2552 -144.4837 -9.3393 17.0164 0.2417

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