GENERAL INFO

Title: 000092038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60279
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: -660.303835605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 -2.9038 -0.3384 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1876 -103.9898 -96.6591 -13.9579 -0.2698 -0.3430

JOB |

Energies

Energy Value Units
SCF Done: -660.303748715 Eh
Zero-point correction 0.353977 Eh
Thermal correction to Energy 0.371074 Eh
Thermal correction to Enthalpy 0.372018 Eh
Thermal correction to Gibbs Free Energy 0.306948 Eh
Sum of electronic and zero-point Energies -659.949772 Eh
Sum of electronic and thermal Energies -659.932675 Eh
Sum of electronic and thermal Enthalpies -659.931731 Eh
Sum of electronic and thermal Free Energies -659.996800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5199 2.7949 -0.8875 3.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3109 -103.9463 -97.1111 -13.9801 3.0590 1.8222

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