GENERAL INFO

Title: 000100936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 2
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: -659.340962579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3714 1.2616 0.4066 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0024 -95.4568 -93.2668 7.3599 4.0322 -1.7566

JOB |

Energies

Energy Value Units
SCF Done: -659.340947901 Eh
Zero-point correction 0.349537 Eh
Thermal correction to Energy 0.365719 Eh
Thermal correction to Enthalpy 0.366663 Eh
Thermal correction to Gibbs Free Energy 0.305368 Eh
Sum of electronic and zero-point Energies -658.991411 Eh
Sum of electronic and thermal Energies -658.975229 Eh
Sum of electronic and thermal Enthalpies -658.974285 Eh
Sum of electronic and thermal Free Energies -659.035580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3353 1.3441 -0.3459 2.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7943 -96.0414 -93.0863 -7.7753 3.6672 1.7210

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