GENERAL INFO

Title: 000069224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.320274644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -1.6112 0.0110 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9228 -88.2224 -103.5151 -2.2855 -0.0020 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -660.320273494 Eh
Zero-point correction 0.349923 Eh
Thermal correction to Energy 0.368619 Eh
Thermal correction to Enthalpy 0.369563 Eh
Thermal correction to Gibbs Free Energy 0.305620 Eh
Sum of electronic and zero-point Energies -659.970351 Eh
Sum of electronic and thermal Energies -659.951654 Eh
Sum of electronic and thermal Enthalpies -659.950710 Eh
Sum of electronic and thermal Free Energies -660.014653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 1.6115 0.0033 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9072 -88.0825 -103.5157 2.2374 0.0056 0.0091

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