GENERAL INFO

Title: 000239804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O4
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: -1155.73809194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7735 4.2192 -2.9241 7.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6132 -155.2661 -160.3143 -4.3894 8.1018 1.6245

JOB |

Energies

Energy Value Units
SCF Done: -1155.73788861 Eh
Zero-point correction 0.475123 Eh
Thermal correction to Energy 0.499700 Eh
Thermal correction to Enthalpy 0.500644 Eh
Thermal correction to Gibbs Free Energy 0.421222 Eh
Sum of electronic and zero-point Energies -1155.262766 Eh
Sum of electronic and thermal Energies -1155.238189 Eh
Sum of electronic and thermal Enthalpies -1155.237244 Eh
Sum of electronic and thermal Free Energies -1155.316667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7642 4.7903 1.8703 7.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1384 -156.0177 -159.2923 6.7174 6.9433 -2.5438

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