GENERAL INFO

Title: 000170979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -660.281702663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -0.7347 -2.1020 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7334 -99.0479 -101.8016 0.6049 -1.7554 -4.7997

JOB |

Energies

Energy Value Units
SCF Done: -660.281713156 Eh
Zero-point correction 0.356495 Eh
Thermal correction to Energy 0.371611 Eh
Thermal correction to Enthalpy 0.372555 Eh
Thermal correction to Gibbs Free Energy 0.317088 Eh
Sum of electronic and zero-point Energies -659.925218 Eh
Sum of electronic and thermal Energies -659.910102 Eh
Sum of electronic and thermal Enthalpies -659.909158 Eh
Sum of electronic and thermal Free Energies -659.964625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 -0.8470 -2.0590 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7932 -99.5842 -101.2045 0.5279 -1.6942 -5.0271

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