GENERAL INFO

Title: 000030498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20780
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: -656.950252516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 0.1453 -0.2902 0.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7587 -86.4389 -92.1519 2.1460 5.8574 -0.5212

JOB |

Energies

Energy Value Units
SCF Done: -656.950237139 Eh
Zero-point correction 0.299489 Eh
Thermal correction to Energy 0.315970 Eh
Thermal correction to Enthalpy 0.316915 Eh
Thermal correction to Gibbs Free Energy 0.256469 Eh
Sum of electronic and zero-point Energies -656.650748 Eh
Sum of electronic and thermal Energies -656.634267 Eh
Sum of electronic and thermal Enthalpies -656.633323 Eh
Sum of electronic and thermal Free Energies -656.693768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4653 -0.1105 0.2983 0.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1542 -86.2502 -92.0540 -2.2030 -5.7620 -0.4690

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