GENERAL INFO

Title: 000109387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85364
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: -660.284047869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5413 -0.7175 2.7480 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2888 -98.7442 -102.5214 2.9152 -9.7211 1.2229

JOB |

Energies

Energy Value Units
SCF Done: -660.284018825 Eh
Zero-point correction 0.349901 Eh
Thermal correction to Energy 0.368652 Eh
Thermal correction to Enthalpy 0.369596 Eh
Thermal correction to Gibbs Free Energy 0.302974 Eh
Sum of electronic and zero-point Energies -659.934118 Eh
Sum of electronic and thermal Energies -659.915367 Eh
Sum of electronic and thermal Enthalpies -659.914423 Eh
Sum of electronic and thermal Free Energies -659.981045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5495 0.9544 -2.6696 3.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2094 -98.9693 -102.3129 -3.5121 9.4297 1.5060

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