GENERAL INFO

Title: 000109472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85282
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: -660.282020743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3090 0.0630 1.8870 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2206 -96.9565 -99.6358 -2.0504 -7.8594 -0.4953

JOB |

Energies

Energy Value Units
SCF Done: -660.281991410 Eh
Zero-point correction 0.349849 Eh
Thermal correction to Energy 0.368647 Eh
Thermal correction to Enthalpy 0.369591 Eh
Thermal correction to Gibbs Free Energy 0.303053 Eh
Sum of electronic and zero-point Energies -659.932143 Eh
Sum of electronic and thermal Energies -659.913344 Eh
Sum of electronic and thermal Enthalpies -659.912400 Eh
Sum of electronic and thermal Free Energies -659.978939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 0.5379 -1.8579 3.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6727 -96.9241 -100.0109 -0.4753 8.3227 0.3739

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