GENERAL INFO

Title: 000251634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O3
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: -1079.36060807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7675 2.6157 -0.2796 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5670 -153.1937 -146.2731 -14.8873 17.2262 -3.6545

JOB |

Energies

Energy Value Units
SCF Done: -1079.36059703 Eh
Zero-point correction 0.448307 Eh
Thermal correction to Energy 0.472100 Eh
Thermal correction to Enthalpy 0.473044 Eh
Thermal correction to Gibbs Free Energy 0.396113 Eh
Sum of electronic and zero-point Energies -1078.912290 Eh
Sum of electronic and thermal Energies -1078.888497 Eh
Sum of electronic and thermal Enthalpies -1078.887553 Eh
Sum of electronic and thermal Free Energies -1078.964484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7662 -2.5956 0.4359 4.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0556 -152.9645 -147.0694 14.6078 -19.3802 -3.0755

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