GENERAL INFO

Title: 000107035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86220
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: -660.276049381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -0.4138 -2.1301 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9605 -97.0392 -103.3700 -1.3543 -0.4870 -3.7613

JOB |

Energies

Energy Value Units
SCF Done: -660.276004678 Eh
Zero-point correction 0.355563 Eh
Thermal correction to Energy 0.370879 Eh
Thermal correction to Enthalpy 0.371823 Eh
Thermal correction to Gibbs Free Energy 0.316156 Eh
Sum of electronic and zero-point Energies -659.920441 Eh
Sum of electronic and thermal Energies -659.905126 Eh
Sum of electronic and thermal Enthalpies -659.904182 Eh
Sum of electronic and thermal Free Energies -659.959849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1983 -0.3825 2.1348 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0698 -96.8586 -103.4578 1.3527 -0.6816 3.6828

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