GENERAL INFO

Title: 000229003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O
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: -622.268886189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5816 -1.9002 -1.7607 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7104 -92.8328 -95.1394 -6.4943 -6.3541 -2.1836

JOB |

Energies

Energy Value Units
SCF Done: -622.268931544 Eh
Zero-point correction 0.349589 Eh
Thermal correction to Energy 0.365199 Eh
Thermal correction to Enthalpy 0.366143 Eh
Thermal correction to Gibbs Free Energy 0.307906 Eh
Sum of electronic and zero-point Energies -621.919343 Eh
Sum of electronic and thermal Energies -621.903732 Eh
Sum of electronic and thermal Enthalpies -621.902788 Eh
Sum of electronic and thermal Free Energies -621.961026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5942 1.8321 1.8205 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8855 -92.7742 -95.2651 6.3557 6.6255 -2.1296

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