GENERAL INFO

Title: 000223682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.221276309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2964 0.7270 -0.5378 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4109 -98.5620 -98.0863 0.3104 -1.5252 1.1677

JOB |

Energies

Energy Value Units
SCF Done: -660.221283805 Eh
Zero-point correction 0.349045 Eh
Thermal correction to Energy 0.367897 Eh
Thermal correction to Enthalpy 0.368841 Eh
Thermal correction to Gibbs Free Energy 0.303078 Eh
Sum of electronic and zero-point Energies -659.872238 Eh
Sum of electronic and thermal Energies -659.853387 Eh
Sum of electronic and thermal Enthalpies -659.852443 Eh
Sum of electronic and thermal Free Energies -659.918206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2832 0.7871 -0.4821 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3309 -98.6023 -97.9547 0.0664 -1.5983 1.1632

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