GENERAL INFO

Title: 000115154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1157.10276466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -1.1145 0.4550 3.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1000 -151.0585 -153.0229 26.7919 6.1864 -3.7172

JOB |

Energies

Energy Value Units
SCF Done: -1157.10260292 Eh
Zero-point correction 0.505119 Eh
Thermal correction to Energy 0.534775 Eh
Thermal correction to Enthalpy 0.535719 Eh
Thermal correction to Gibbs Free Energy 0.439412 Eh
Sum of electronic and zero-point Energies -1156.597484 Eh
Sum of electronic and thermal Energies -1156.567828 Eh
Sum of electronic and thermal Enthalpies -1156.566884 Eh
Sum of electronic and thermal Free Energies -1156.663191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0298 -1.0808 -0.6581 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2184 -151.5901 -152.1609 -27.3207 2.3928 4.2409

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