GENERAL INFO

Title: 000050215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1158.10330004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 2.0922 1.4531 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8163 -162.0162 -165.0515 13.2413 -4.7311 2.5154

JOB |

Energies

Energy Value Units
SCF Done: -1158.10296370 Eh
Zero-point correction 0.517224 Eh
Thermal correction to Energy 0.544812 Eh
Thermal correction to Enthalpy 0.545756 Eh
Thermal correction to Gibbs Free Energy 0.454215 Eh
Sum of electronic and zero-point Energies -1157.585740 Eh
Sum of electronic and thermal Energies -1157.558151 Eh
Sum of electronic and thermal Enthalpies -1157.557207 Eh
Sum of electronic and thermal Free Energies -1157.648749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 -2.1606 1.4991 2.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5569 -166.4601 -164.7626 10.2135 4.3481 -3.1895

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