GENERAL INFO

Title: 000189727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.81033070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 1.9479 -2.5343 3.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7230 -144.6981 -135.6866 -11.7111 -8.2792 -4.6560

JOB |

Energies

Energy Value Units
SCF Done: -1036.81038110 Eh
Zero-point correction 0.366517 Eh
Thermal correction to Energy 0.388705 Eh
Thermal correction to Enthalpy 0.389649 Eh
Thermal correction to Gibbs Free Energy 0.315709 Eh
Sum of electronic and zero-point Energies -1036.443864 Eh
Sum of electronic and thermal Energies -1036.421676 Eh
Sum of electronic and thermal Enthalpies -1036.420732 Eh
Sum of electronic and thermal Free Energies -1036.494672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 -2.1298 2.3861 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6178 -143.9275 -136.7304 11.0700 9.1961 -5.2435

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