GENERAL INFO

Title: 000280015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O3
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: -961.646610473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8801 0.3496 2.5134 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8229 -123.4166 -130.5012 -1.9583 -2.4376 -0.6797

JOB |

Energies

Energy Value Units
SCF Done: -961.646589888 Eh
Zero-point correction 0.362921 Eh
Thermal correction to Energy 0.384212 Eh
Thermal correction to Enthalpy 0.385156 Eh
Thermal correction to Gibbs Free Energy 0.309138 Eh
Sum of electronic and zero-point Energies -961.283669 Eh
Sum of electronic and thermal Energies -961.262378 Eh
Sum of electronic and thermal Enthalpies -961.261434 Eh
Sum of electronic and thermal Free Energies -961.337452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9083 0.2777 -2.4899 3.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3790 -123.3533 -130.7329 1.9177 -1.9973 0.4206

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