GENERAL INFO

Title: 000061290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -580.833771152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6410 1.0440 0.5175 2.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5071 -72.4844 -79.3168 -4.3994 -1.3738 1.5562

JOB |

Energies

Energy Value Units
SCF Done: -580.833784282 Eh
Zero-point correction 0.286773 Eh
Thermal correction to Energy 0.303562 Eh
Thermal correction to Enthalpy 0.304506 Eh
Thermal correction to Gibbs Free Energy 0.240173 Eh
Sum of electronic and zero-point Energies -580.547012 Eh
Sum of electronic and thermal Energies -580.530223 Eh
Sum of electronic and thermal Enthalpies -580.529278 Eh
Sum of electronic and thermal Free Energies -580.593612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 1.0917 0.4527 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2597 -72.8125 -79.2286 -4.9573 -0.8678 1.7142

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