GENERAL INFO

Title: 000143804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77672
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: -656.924505016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4117 0.4051 -0.0679 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6992 -89.7192 -94.7673 -12.3527 1.6073 -0.7550

JOB |

Energies

Energy Value Units
SCF Done: -656.924599321 Eh
Zero-point correction 0.301656 Eh
Thermal correction to Energy 0.318281 Eh
Thermal correction to Enthalpy 0.319225 Eh
Thermal correction to Gibbs Free Energy 0.254814 Eh
Sum of electronic and zero-point Energies -656.622944 Eh
Sum of electronic and thermal Energies -656.606318 Eh
Sum of electronic and thermal Enthalpies -656.605374 Eh
Sum of electronic and thermal Free Energies -656.669785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4134 -0.4049 -0.0167 1.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4769 -89.7094 -94.8783 -12.3007 0.0318 0.0875

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