GENERAL INFO

Title: 000039300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1156.88893018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 -4.3067 -0.9409 4.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3138 -152.4493 -158.6459 -1.6598 -0.9906 -0.1062

JOB |

Energies

Energy Value Units
SCF Done: -1156.88892244 Eh
Zero-point correction 0.490754 Eh
Thermal correction to Energy 0.521223 Eh
Thermal correction to Enthalpy 0.522167 Eh
Thermal correction to Gibbs Free Energy 0.425597 Eh
Sum of electronic and zero-point Energies -1156.398169 Eh
Sum of electronic and thermal Energies -1156.367699 Eh
Sum of electronic and thermal Enthalpies -1156.366755 Eh
Sum of electronic and thermal Free Energies -1156.463325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5508 4.3728 0.7844 4.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0358 -152.1596 -158.5638 2.5900 1.2819 -0.1706

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