GENERAL INFO

Title: 000105996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.638315327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5624 2.1444 0.0337 2.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9614 -79.7995 -78.7497 -4.4669 -5.2214 -4.5761

JOB |

Energies

Energy Value Units
SCF Done: -579.638332742 Eh
Zero-point correction 0.267027 Eh
Thermal correction to Energy 0.280244 Eh
Thermal correction to Enthalpy 0.281188 Eh
Thermal correction to Gibbs Free Energy 0.228250 Eh
Sum of electronic and zero-point Energies -579.371306 Eh
Sum of electronic and thermal Energies -579.358089 Eh
Sum of electronic and thermal Enthalpies -579.357145 Eh
Sum of electronic and thermal Free Energies -579.410082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5560 2.1020 -0.4516 2.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7850 -78.1120 -80.5926 3.3505 -6.0028 4.4784

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