GENERAL INFO

Title: 000017828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1270.11739035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6294 0.1437 1.5043 6.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9994 -174.5081 -161.4595 8.5934 -19.9887 2.8547

JOB |

Energies

Energy Value Units
SCF Done: -1270.11757139 Eh
Zero-point correction 0.510071 Eh
Thermal correction to Energy 0.536126 Eh
Thermal correction to Enthalpy 0.537070 Eh
Thermal correction to Gibbs Free Energy 0.455828 Eh
Sum of electronic and zero-point Energies -1269.607501 Eh
Sum of electronic and thermal Energies -1269.581446 Eh
Sum of electronic and thermal Enthalpies -1269.580501 Eh
Sum of electronic and thermal Free Energies -1269.661744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5820 -0.2497 1.6880 6.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9007 -175.8638 -160.2558 13.6527 16.1577 -1.8181

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