GENERAL INFO

Title: 000042599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31788
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: -1270.07902694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 -0.2253 -1.1940 1.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7573 -166.1956 -181.5763 -0.7958 15.2753 3.6286

JOB |

Energies

Energy Value Units
SCF Done: -1270.07898405 Eh
Zero-point correction 0.503248 Eh
Thermal correction to Energy 0.533142 Eh
Thermal correction to Enthalpy 0.534086 Eh
Thermal correction to Gibbs Free Energy 0.436533 Eh
Sum of electronic and zero-point Energies -1269.575736 Eh
Sum of electronic and thermal Energies -1269.545842 Eh
Sum of electronic and thermal Enthalpies -1269.544898 Eh
Sum of electronic and thermal Free Energies -1269.642451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 0.0620 -1.1602 1.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2523 -167.6385 -178.4850 0.3264 15.5122 8.2956

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