GENERAL INFO

Title: 000175610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107078
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: -697.399056766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 -0.3479 1.6892 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3305 -95.6407 -104.9888 -1.3413 2.5638 1.4705

JOB |

Energies

Energy Value Units
SCF Done: -697.399005907 Eh
Zero-point correction 0.349855 Eh
Thermal correction to Energy 0.368903 Eh
Thermal correction to Enthalpy 0.369847 Eh
Thermal correction to Gibbs Free Energy 0.302580 Eh
Sum of electronic and zero-point Energies -697.049151 Eh
Sum of electronic and thermal Energies -697.030103 Eh
Sum of electronic and thermal Enthalpies -697.029159 Eh
Sum of electronic and thermal Free Energies -697.096426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 0.4352 1.6692 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0881 -95.9590 -104.9655 -0.8913 -2.0188 -2.0859

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