GENERAL INFO

Title: 000085463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 2
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: -697.350461782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 -0.5828 -1.2941 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2319 -91.2474 -100.8909 2.8456 11.2869 -1.0756

JOB |

Energies

Energy Value Units
SCF Done: -697.350459495 Eh
Zero-point correction 0.347948 Eh
Thermal correction to Energy 0.367971 Eh
Thermal correction to Enthalpy 0.368915 Eh
Thermal correction to Gibbs Free Energy 0.294045 Eh
Sum of electronic and zero-point Energies -697.002511 Eh
Sum of electronic and thermal Energies -696.982488 Eh
Sum of electronic and thermal Enthalpies -696.981544 Eh
Sum of electronic and thermal Free Energies -697.056415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5878 0.5191 -1.3145 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9143 -91.1450 -101.1009 2.1572 -11.3156 0.7106

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