GENERAL INFO

Title: 000093831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64882
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: -659.329542381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 1.5162 0.2469 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1428 -101.4723 -90.8668 -4.7400 -0.2920 0.2232

JOB |

Energies

Energy Value Units
SCF Done: -659.329418422 Eh
Zero-point correction 0.342354 Eh
Thermal correction to Energy 0.361242 Eh
Thermal correction to Enthalpy 0.362186 Eh
Thermal correction to Gibbs Free Energy 0.289728 Eh
Sum of electronic and zero-point Energies -658.987065 Eh
Sum of electronic and thermal Energies -658.968177 Eh
Sum of electronic and thermal Enthalpies -658.967232 Eh
Sum of electronic and thermal Free Energies -659.039690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2936 -1.5345 0.0872 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0717 -101.2796 -91.0280 -5.0288 -0.1638 -1.3799

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