GENERAL INFO

Title: 000159330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.63747776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5807 0.7055 -2.5735 5.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2922 -139.1186 -152.0128 5.6128 27.1214 -5.0714

JOB |

Energies

Energy Value Units
SCF Done: -1117.63750461 Eh
Zero-point correction 0.465949 Eh
Thermal correction to Energy 0.492700 Eh
Thermal correction to Enthalpy 0.493644 Eh
Thermal correction to Gibbs Free Energy 0.410664 Eh
Sum of electronic and zero-point Energies -1117.171556 Eh
Sum of electronic and thermal Energies -1117.144805 Eh
Sum of electronic and thermal Enthalpies -1117.143861 Eh
Sum of electronic and thermal Free Energies -1117.226840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5508 -0.9605 -2.5444 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4133 -138.0927 -153.8552 2.7249 -27.6798 3.8197

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