GENERAL INFO

Title: 000275134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192219
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: -1155.73602259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9836 -0.8171 0.5202 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4368 -151.9413 -164.0379 -1.5902 -0.6417 -0.3660

JOB |

Energies

Energy Value Units
SCF Done: -1155.73585837 Eh
Zero-point correction 0.475926 Eh
Thermal correction to Energy 0.501257 Eh
Thermal correction to Enthalpy 0.502201 Eh
Thermal correction to Gibbs Free Energy 0.417944 Eh
Sum of electronic and zero-point Energies -1155.259932 Eh
Sum of electronic and thermal Energies -1155.234601 Eh
Sum of electronic and thermal Enthalpies -1155.233657 Eh
Sum of electronic and thermal Free Energies -1155.317914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5436 -2.2672 0.0123 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1107 -150.4608 -163.6990 -6.9697 1.7997 -2.2895

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