GENERAL INFO

Title: 000163928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1155.68296415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4891 0.3953 2.9713 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7690 -161.7437 -153.5989 11.1285 19.4216 5.6928

JOB |

Energies

Energy Value Units
SCF Done: -1155.68288594 Eh
Zero-point correction 0.478171 Eh
Thermal correction to Energy 0.501621 Eh
Thermal correction to Enthalpy 0.502565 Eh
Thermal correction to Gibbs Free Energy 0.427477 Eh
Sum of electronic and zero-point Energies -1155.204715 Eh
Sum of electronic and thermal Energies -1155.181265 Eh
Sum of electronic and thermal Enthalpies -1155.180321 Eh
Sum of electronic and thermal Free Energies -1155.255409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4763 0.1367 -3.0007 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4009 -162.9079 -152.7386 -9.7247 20.6142 -4.7133

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