GENERAL INFO

Title: 000079535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51307
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: -698.378652018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9935 -1.0461 -0.0999 1.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0741 -92.9323 -108.5208 0.4832 -0.1378 1.6247

JOB |

Energies

Energy Value Units
SCF Done: -698.378385819 Eh
Zero-point correction 0.360142 Eh
Thermal correction to Energy 0.377700 Eh
Thermal correction to Enthalpy 0.378645 Eh
Thermal correction to Gibbs Free Energy 0.315229 Eh
Sum of electronic and zero-point Energies -698.018244 Eh
Sum of electronic and thermal Energies -698.000685 Eh
Sum of electronic and thermal Enthalpies -697.999741 Eh
Sum of electronic and thermal Free Energies -698.063156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 1.0572 -0.0565 1.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0701 -92.7196 -108.6893 -0.5187 0.0065 -0.3094

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