GENERAL INFO

Title: 000289153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183601
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: -622.238253678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 -0.6610 0.6106 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6219 -93.5271 -89.6027 -2.1224 0.1254 -1.8699

JOB |

Energies

Energy Value Units
SCF Done: -622.238279307 Eh
Zero-point correction 0.351434 Eh
Thermal correction to Energy 0.365900 Eh
Thermal correction to Enthalpy 0.366844 Eh
Thermal correction to Gibbs Free Energy 0.312946 Eh
Sum of electronic and zero-point Energies -621.886846 Eh
Sum of electronic and thermal Energies -621.872379 Eh
Sum of electronic and thermal Enthalpies -621.871435 Eh
Sum of electronic and thermal Free Energies -621.925333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5259 -0.6257 0.6130 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8243 -93.2391 -89.7394 -1.9287 0.1577 -1.9730

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