GENERAL INFO

Title: 000064820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.937257950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7362 -1.2905 -1.7273 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5740 -83.5603 -94.2309 -0.8149 -2.0476 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -656.937244910 Eh
Zero-point correction 0.300864 Eh
Thermal correction to Energy 0.317687 Eh
Thermal correction to Enthalpy 0.318632 Eh
Thermal correction to Gibbs Free Energy 0.252690 Eh
Sum of electronic and zero-point Energies -656.636381 Eh
Sum of electronic and thermal Energies -656.619558 Eh
Sum of electronic and thermal Enthalpies -656.618613 Eh
Sum of electronic and thermal Free Energies -656.684555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8214 1.1493 1.7396 2.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1431 -83.6938 -94.1365 0.4335 1.9243 0.1478

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