GENERAL INFO

Title: 000198618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119299
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: -659.371552741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4298 1.3964 -1.3172 1.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5500 -93.1628 -94.8934 0.3890 -0.1745 7.3179

JOB |

Energies

Energy Value Units
SCF Done: -659.371625647 Eh
Zero-point correction 0.346276 Eh
Thermal correction to Energy 0.363099 Eh
Thermal correction to Enthalpy 0.364043 Eh
Thermal correction to Gibbs Free Energy 0.300758 Eh
Sum of electronic and zero-point Energies -659.025349 Eh
Sum of electronic and thermal Energies -659.008527 Eh
Sum of electronic and thermal Enthalpies -659.007583 Eh
Sum of electronic and thermal Free Energies -659.070867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 -1.2522 -1.4538 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4912 -91.6516 -96.4614 0.3609 0.1115 -6.9933

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