GENERAL INFO

Title: 000257861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.468124199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3491 -0.9487 -1.0773 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4967 -120.6251 -137.7243 -6.5759 8.6329 -1.2499

JOB |

Energies

Energy Value Units
SCF Done: -960.468128629 Eh
Zero-point correction 0.341753 Eh
Thermal correction to Energy 0.362140 Eh
Thermal correction to Enthalpy 0.363084 Eh
Thermal correction to Gibbs Free Energy 0.290730 Eh
Sum of electronic and zero-point Energies -960.126375 Eh
Sum of electronic and thermal Energies -960.105989 Eh
Sum of electronic and thermal Enthalpies -960.105044 Eh
Sum of electronic and thermal Free Energies -960.177399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 0.9288 -1.0878 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1881 -120.6148 -137.7843 -6.6937 -8.4770 0.9778

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