GENERAL INFO

Title: 000161675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101578
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: -656.968415088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7579 -0.2637 -1.3497 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0522 -89.9204 -89.4803 1.2603 10.5269 -2.3110

JOB |

Energies

Energy Value Units
SCF Done: -656.968409291 Eh
Zero-point correction 0.305442 Eh
Thermal correction to Energy 0.318742 Eh
Thermal correction to Enthalpy 0.319686 Eh
Thermal correction to Gibbs Free Energy 0.264116 Eh
Sum of electronic and zero-point Energies -656.662967 Eh
Sum of electronic and thermal Energies -656.649668 Eh
Sum of electronic and thermal Enthalpies -656.648723 Eh
Sum of electronic and thermal Free Energies -656.704293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 0.2692 1.3715 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6659 -89.9204 -89.7923 -1.2452 -10.6235 -2.3863

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