GENERAL INFO

Title: 000109445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85300
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: -579.641068242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 -2.6215 -0.9606 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9299 -80.4862 -81.6233 -5.7916 -2.6735 -5.3351

JOB |

Energies

Energy Value Units
SCF Done: -579.641023710 Eh
Zero-point correction 0.266889 Eh
Thermal correction to Energy 0.281412 Eh
Thermal correction to Enthalpy 0.282356 Eh
Thermal correction to Gibbs Free Energy 0.225195 Eh
Sum of electronic and zero-point Energies -579.374135 Eh
Sum of electronic and thermal Energies -579.359612 Eh
Sum of electronic and thermal Enthalpies -579.358668 Eh
Sum of electronic and thermal Free Energies -579.415828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 -2.7939 -1.0695 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2761 -83.8919 -82.0932 -3.9050 -0.7211 -6.1060

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