GENERAL INFO

Title: 000257690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.024122402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 5.2924 -0.0443 5.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5656 -115.8672 -116.1478 -4.8042 -0.0842 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -807.024222334 Eh
Zero-point correction 0.299467 Eh
Thermal correction to Energy 0.314539 Eh
Thermal correction to Enthalpy 0.315483 Eh
Thermal correction to Gibbs Free Energy 0.256797 Eh
Sum of electronic and zero-point Energies -806.724755 Eh
Sum of electronic and thermal Energies -806.709684 Eh
Sum of electronic and thermal Enthalpies -806.708740 Eh
Sum of electronic and thermal Free Energies -806.767425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1699 -5.1879 -0.0191 5.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5166 -117.0347 -116.1466 -2.2915 0.0980 0.0179

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