GENERAL INFO

Title: 000175123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107208
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: -656.926649915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 1.5510 -1.8869 2.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7408 -82.6933 -90.9988 5.0111 -0.9324 0.3473

JOB |

Energies

Energy Value Units
SCF Done: -656.926648389 Eh
Zero-point correction 0.299972 Eh
Thermal correction to Energy 0.316678 Eh
Thermal correction to Enthalpy 0.317622 Eh
Thermal correction to Gibbs Free Energy 0.255847 Eh
Sum of electronic and zero-point Energies -656.626676 Eh
Sum of electronic and thermal Energies -656.609970 Eh
Sum of electronic and thermal Enthalpies -656.609026 Eh
Sum of electronic and thermal Free Energies -656.670802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1861 1.4087 1.9867 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1816 -82.4191 -90.8530 -4.1374 -0.6835 0.4673

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