GENERAL INFO

Title: 000068142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40636
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: -656.959117575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 -1.4911 0.2127 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9783 -86.9862 -94.2915 -0.6051 3.1973 -3.0213

JOB |

Energies

Energy Value Units
SCF Done: -656.959087670 Eh
Zero-point correction 0.300455 Eh
Thermal correction to Energy 0.317392 Eh
Thermal correction to Enthalpy 0.318336 Eh
Thermal correction to Gibbs Free Energy 0.253668 Eh
Sum of electronic and zero-point Energies -656.658632 Eh
Sum of electronic and thermal Energies -656.641696 Eh
Sum of electronic and thermal Enthalpies -656.640752 Eh
Sum of electronic and thermal Free Energies -656.705419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6728 -1.5157 0.0004 1.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2659 -86.3029 -95.0078 -0.6586 3.0470 -1.9584

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