GENERAL INFO

Title: 000020503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14805
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: -1270.11226151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2502 0.8660 -1.7536 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1389 -158.2074 -170.5642 19.5804 16.8391 1.4741

JOB |

Energies

Energy Value Units
SCF Done: -1270.11226851 Eh
Zero-point correction 0.509161 Eh
Thermal correction to Energy 0.535339 Eh
Thermal correction to Enthalpy 0.536283 Eh
Thermal correction to Gibbs Free Energy 0.453938 Eh
Sum of electronic and zero-point Energies -1269.603107 Eh
Sum of electronic and thermal Energies -1269.576930 Eh
Sum of electronic and thermal Enthalpies -1269.575986 Eh
Sum of electronic and thermal Free Energies -1269.658331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2757 0.9366 1.6347 5.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4094 -158.1071 -170.6951 -17.4610 19.0926 -2.1809

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