GENERAL INFO

Title: 000221455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.373677317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0895 -0.2241 1.5505 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7591 -91.8603 -97.0800 -3.3538 6.5359 0.3614

JOB |

Energies

Energy Value Units
SCF Done: -659.373605217 Eh
Zero-point correction 0.345715 Eh
Thermal correction to Energy 0.363590 Eh
Thermal correction to Enthalpy 0.364535 Eh
Thermal correction to Gibbs Free Energy 0.298840 Eh
Sum of electronic and zero-point Energies -659.027891 Eh
Sum of electronic and thermal Energies -659.010015 Eh
Sum of electronic and thermal Enthalpies -659.009071 Eh
Sum of electronic and thermal Free Energies -659.074765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9376 0.6291 -1.5383 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6066 -94.1159 -97.0891 2.5943 -6.0054 2.6548

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