GENERAL INFO

Title: 000222399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.425213457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -1.6716 -0.3697 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5309 -105.7112 -97.2585 0.5612 0.1966 -2.2220

JOB |

Energies

Energy Value Units
SCF Done: -697.424993369 Eh
Zero-point correction 0.355147 Eh
Thermal correction to Energy 0.370167 Eh
Thermal correction to Enthalpy 0.371111 Eh
Thermal correction to Gibbs Free Energy 0.311606 Eh
Sum of electronic and zero-point Energies -697.069846 Eh
Sum of electronic and thermal Energies -697.054826 Eh
Sum of electronic and thermal Enthalpies -697.053882 Eh
Sum of electronic and thermal Free Energies -697.113388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 1.7264 -0.0773 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5927 -106.0913 -96.7196 -1.2376 -0.1405 0.3005

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