GENERAL INFO

Title: 000148840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79958
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: -1158.10849636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0057 3.3862 4.9802 6.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8445 -154.4244 -164.6650 -11.8932 -18.7511 -8.0613

JOB |

Energies

Energy Value Units
SCF Done: -1158.10825487 Eh
Zero-point correction 0.518270 Eh
Thermal correction to Energy 0.544619 Eh
Thermal correction to Enthalpy 0.545563 Eh
Thermal correction to Gibbs Free Energy 0.462820 Eh
Sum of electronic and zero-point Energies -1157.589985 Eh
Sum of electronic and thermal Energies -1157.563636 Eh
Sum of electronic and thermal Enthalpies -1157.562692 Eh
Sum of electronic and thermal Free Energies -1157.645435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0110 -1.1862 5.9021 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3589 -150.7688 -168.6480 -4.3363 22.3608 3.3358

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