GENERAL INFO

Title: 000290132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182829
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: -660.311135876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 0.8672 -0.7128 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5071 -100.3672 -96.9232 4.7041 2.9299 -2.4221

JOB |

Energies

Energy Value Units
SCF Done: -660.311134307 Eh
Zero-point correction 0.352943 Eh
Thermal correction to Energy 0.371352 Eh
Thermal correction to Enthalpy 0.372296 Eh
Thermal correction to Gibbs Free Energy 0.303138 Eh
Sum of electronic and zero-point Energies -659.958191 Eh
Sum of electronic and thermal Energies -659.939782 Eh
Sum of electronic and thermal Enthalpies -659.938838 Eh
Sum of electronic and thermal Free Energies -660.007997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2825 -0.8982 -0.6753 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9778 -100.0605 -97.1764 4.8020 -2.9291 2.5644

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