GENERAL INFO

Title: 000175597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107076
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: -697.377104816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2856 0.0445 -1.0637 1.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1798 -92.1824 -102.2574 -0.5802 -1.8310 3.0577

JOB |

Energies

Energy Value Units
SCF Done: -697.377119138 Eh
Zero-point correction 0.345832 Eh
Thermal correction to Energy 0.366539 Eh
Thermal correction to Enthalpy 0.367483 Eh
Thermal correction to Gibbs Free Energy 0.293819 Eh
Sum of electronic and zero-point Energies -697.031287 Eh
Sum of electronic and thermal Energies -697.010580 Eh
Sum of electronic and thermal Enthalpies -697.009636 Eh
Sum of electronic and thermal Free Energies -697.083300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 0.0409 1.0532 1.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9417 -91.7974 -102.8641 1.1484 1.7649 1.8964

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