GENERAL INFO

Title: 000122545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91866
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: -659.364877012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 0.7501 1.3226 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0870 -93.8866 -97.9897 4.5384 5.5581 -2.1442

JOB |

Energies

Energy Value Units
SCF Done: -659.364850054 Eh
Zero-point correction 0.345731 Eh
Thermal correction to Energy 0.362350 Eh
Thermal correction to Enthalpy 0.363294 Eh
Thermal correction to Gibbs Free Energy 0.302147 Eh
Sum of electronic and zero-point Energies -659.019120 Eh
Sum of electronic and thermal Energies -659.002500 Eh
Sum of electronic and thermal Enthalpies -659.001556 Eh
Sum of electronic and thermal Free Energies -659.062703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 0.6612 -1.3721 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8137 -93.8012 -98.4557 -4.0673 5.6723 2.0747

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