GENERAL INFO

Title: 000119202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89212
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: -1270.15279473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1789 0.3655 -2.5286 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7177 -159.7861 -177.0321 -13.9666 -21.7170 1.7118

JOB |

Energies

Energy Value Units
SCF Done: -1270.15254708 Eh
Zero-point correction 0.508363 Eh
Thermal correction to Energy 0.534931 Eh
Thermal correction to Enthalpy 0.535875 Eh
Thermal correction to Gibbs Free Energy 0.450653 Eh
Sum of electronic and zero-point Energies -1269.644184 Eh
Sum of electronic and thermal Energies -1269.617616 Eh
Sum of electronic and thermal Enthalpies -1269.616672 Eh
Sum of electronic and thermal Free Energies -1269.701894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1723 0.2672 2.5476 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2233 -160.1007 -176.8965 18.9810 18.0327 -2.6092

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