GENERAL INFO

Title: 000249823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153029
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: -659.343538482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.4698 0.0331 0.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6674 -91.3790 -96.3019 -0.1354 -2.8134 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -659.343569889 Eh
Zero-point correction 0.351156 Eh
Thermal correction to Energy 0.366437 Eh
Thermal correction to Enthalpy 0.367381 Eh
Thermal correction to Gibbs Free Energy 0.306941 Eh
Sum of electronic and zero-point Energies -658.992414 Eh
Sum of electronic and thermal Energies -658.977133 Eh
Sum of electronic and thermal Enthalpies -658.976189 Eh
Sum of electronic and thermal Free Energies -659.036629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.4706 -0.0088 0.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3831 -91.3559 -96.6041 0.0023 2.2564 -0.0232

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