GENERAL INFO

Title: 000233861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.415738102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5410 1.4930 0.8095 1.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0095 -124.0711 -120.4811 -2.0096 -0.2861 -0.0635

JOB |

Energies

Energy Value Units
SCF Done: -959.415741616 Eh
Zero-point correction 0.331125 Eh
Thermal correction to Energy 0.352473 Eh
Thermal correction to Enthalpy 0.353417 Eh
Thermal correction to Gibbs Free Energy 0.278578 Eh
Sum of electronic and zero-point Energies -959.084616 Eh
Sum of electronic and thermal Energies -959.063268 Eh
Sum of electronic and thermal Enthalpies -959.062324 Eh
Sum of electronic and thermal Free Energies -959.137163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6397 -1.5202 0.6743 1.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2423 -121.4093 -122.6565 2.3658 -1.9707 1.6301

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