GENERAL INFO

Title: 000293176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190770
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: -961.669657477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 -2.0343 -0.0135 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6821 -153.8238 -130.1756 -3.7629 -2.5578 -0.8733

JOB |

Energies

Energy Value Units
SCF Done: -961.669651552 Eh
Zero-point correction 0.362728 Eh
Thermal correction to Energy 0.384291 Eh
Thermal correction to Enthalpy 0.385235 Eh
Thermal correction to Gibbs Free Energy 0.309132 Eh
Sum of electronic and zero-point Energies -961.306924 Eh
Sum of electronic and thermal Energies -961.285361 Eh
Sum of electronic and thermal Enthalpies -961.284416 Eh
Sum of electronic and thermal Free Energies -961.360519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 -2.0529 -0.0027 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1147 -153.9854 -130.1438 3.4902 -2.6207 0.7400

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