GENERAL INFO

Title: 000242692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.76863609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3258 0.7658 0.2540 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3492 -137.8515 -145.6886 -1.8144 -0.7265 -6.7686

JOB |

Energies

Energy Value Units
SCF Done: -1110.76856589 Eh
Zero-point correction 0.349682 Eh
Thermal correction to Energy 0.371989 Eh
Thermal correction to Enthalpy 0.372933 Eh
Thermal correction to Gibbs Free Energy 0.297390 Eh
Sum of electronic and zero-point Energies -1110.418883 Eh
Sum of electronic and thermal Energies -1110.396577 Eh
Sum of electronic and thermal Enthalpies -1110.395633 Eh
Sum of electronic and thermal Free Energies -1110.471176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2753 0.9161 -0.2087 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9137 -137.8629 -145.7163 0.0056 -1.0244 6.7572

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