GENERAL INFO

Title: 000140812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -698.368967117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 -2.0299 0.7893 2.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1376 -117.2155 -99.1631 -2.3237 1.7939 4.4535

JOB |

Energies

Energy Value Units
SCF Done: -698.368950105 Eh
Zero-point correction 0.359908 Eh
Thermal correction to Energy 0.377585 Eh
Thermal correction to Enthalpy 0.378529 Eh
Thermal correction to Gibbs Free Energy 0.313815 Eh
Sum of electronic and zero-point Energies -698.009042 Eh
Sum of electronic and thermal Energies -697.991365 Eh
Sum of electronic and thermal Enthalpies -697.990421 Eh
Sum of electronic and thermal Free Energies -698.055135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 -2.1474 0.3491 2.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0004 -118.4111 -98.1478 -1.7573 1.2349 0.4346

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