GENERAL INFO

Title: 000133894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68100
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: -1158.06642322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 1.7272 -0.9683 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2134 -150.5380 -161.4561 8.9858 -7.1389 -1.6476

JOB |

Energies

Energy Value Units
SCF Done: -1158.06644112 Eh
Zero-point correction 0.513577 Eh
Thermal correction to Energy 0.543843 Eh
Thermal correction to Enthalpy 0.544788 Eh
Thermal correction to Gibbs Free Energy 0.447376 Eh
Sum of electronic and zero-point Energies -1157.552864 Eh
Sum of electronic and thermal Energies -1157.522598 Eh
Sum of electronic and thermal Enthalpies -1157.521654 Eh
Sum of electronic and thermal Free Energies -1157.619065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 1.7093 -0.9654 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9875 -150.6704 -160.8383 9.0923 -6.9608 -2.2230

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