GENERAL INFO

Title: 000225894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134307
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: -1155.65738305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8940 0.4533 -1.6338 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9238 -147.1769 -164.1543 -1.4640 -6.2691 0.7477

JOB |

Energies

Energy Value Units
SCF Done: -1155.65733002 Eh
Zero-point correction 0.468963 Eh
Thermal correction to Energy 0.495849 Eh
Thermal correction to Enthalpy 0.496794 Eh
Thermal correction to Gibbs Free Energy 0.406865 Eh
Sum of electronic and zero-point Energies -1155.188367 Eh
Sum of electronic and thermal Energies -1155.161481 Eh
Sum of electronic and thermal Enthalpies -1155.160536 Eh
Sum of electronic and thermal Free Energies -1155.250465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 0.2932 -1.7028 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1702 -147.0564 -164.5283 -1.3087 -6.2122 -0.9599

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