GENERAL INFO

Title: 000217397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133768
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: -659.372187712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6970 1.5136 0.0698 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6073 -101.2490 -92.9455 -4.4118 -0.2896 -0.1677

JOB |

Energies

Energy Value Units
SCF Done: -659.372335611 Eh
Zero-point correction 0.347722 Eh
Thermal correction to Energy 0.364885 Eh
Thermal correction to Enthalpy 0.365829 Eh
Thermal correction to Gibbs Free Energy 0.300097 Eh
Sum of electronic and zero-point Energies -659.024613 Eh
Sum of electronic and thermal Energies -659.007451 Eh
Sum of electronic and thermal Enthalpies -659.006507 Eh
Sum of electronic and thermal Free Energies -659.072239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7050 -1.5007 0.1771 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7698 -100.9902 -93.1150 4.5647 -0.4394 1.2020

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