GENERAL INFO

Title: 000263388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.227477788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3224 -0.3005 2.4026 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2338 -102.0694 -108.9780 -0.8795 -3.6124 3.3603

JOB |

Energies

Energy Value Units
SCF Done: -808.227651146 Eh
Zero-point correction 0.319319 Eh
Thermal correction to Energy 0.336646 Eh
Thermal correction to Enthalpy 0.337590 Eh
Thermal correction to Gibbs Free Energy 0.273469 Eh
Sum of electronic and zero-point Energies -807.908332 Eh
Sum of electronic and thermal Energies -807.891005 Eh
Sum of electronic and thermal Enthalpies -807.890061 Eh
Sum of electronic and thermal Free Energies -807.954182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2560 0.1469 -2.4795 3.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9748 -101.5821 -109.3355 1.1909 3.5849 2.6988

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