GENERAL INFO

Title: 000254062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O3
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: -1077.00967036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4140 2.1398 0.2180 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0439 -147.1792 -142.3529 1.2463 -4.1957 -3.9218

JOB |

Energies

Energy Value Units
SCF Done: -1077.00961593 Eh
Zero-point correction 0.402173 Eh
Thermal correction to Energy 0.425888 Eh
Thermal correction to Enthalpy 0.426833 Eh
Thermal correction to Gibbs Free Energy 0.345859 Eh
Sum of electronic and zero-point Energies -1076.607443 Eh
Sum of electronic and thermal Energies -1076.583727 Eh
Sum of electronic and thermal Enthalpies -1076.582783 Eh
Sum of electronic and thermal Free Energies -1076.663757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9204 1.3376 -1.0703 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3272 -149.6855 -140.0297 2.1843 -4.4875 0.5549

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