GENERAL INFO

Title: 000286313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.014870591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1011 -0.3392 1.0395 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3119 -96.9015 -104.8890 -1.6492 -0.2064 -0.3978

JOB |

Energies

Energy Value Units
SCF Done: -733.014837406 Eh
Zero-point correction 0.313529 Eh
Thermal correction to Energy 0.330602 Eh
Thermal correction to Enthalpy 0.331546 Eh
Thermal correction to Gibbs Free Energy 0.268645 Eh
Sum of electronic and zero-point Energies -732.701308 Eh
Sum of electronic and thermal Energies -732.684235 Eh
Sum of electronic and thermal Enthalpies -732.683291 Eh
Sum of electronic and thermal Free Energies -732.746193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0496 0.0616 -1.1847 2.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2672 -97.8828 -103.6872 0.6191 1.5998 2.4330

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