GENERAL INFO

Title: 000119234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89192
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: -1155.70165918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6023 1.9335 0.3368 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8344 -154.6498 -159.0708 1.4488 8.1396 6.4114

JOB |

Energies

Energy Value Units
SCF Done: -1155.70170311 Eh
Zero-point correction 0.468692 Eh
Thermal correction to Energy 0.496895 Eh
Thermal correction to Enthalpy 0.497840 Eh
Thermal correction to Gibbs Free Energy 0.412256 Eh
Sum of electronic and zero-point Energies -1155.233011 Eh
Sum of electronic and thermal Energies -1155.204808 Eh
Sum of electronic and thermal Enthalpies -1155.203864 Eh
Sum of electronic and thermal Free Energies -1155.289447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6112 -1.0769 -1.6153 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8647 -153.6683 -160.1913 7.7501 -2.1482 5.8626

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