GENERAL INFO

Title: 000241092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.624164676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8645 -0.0567 -0.0612 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6994 -81.7900 -78.5789 1.5843 0.6537 -0.8353

JOB |

Energies

Energy Value Units
SCF Done: -579.624164704 Eh
Zero-point correction 0.268752 Eh
Thermal correction to Energy 0.282200 Eh
Thermal correction to Enthalpy 0.283144 Eh
Thermal correction to Gibbs Free Energy 0.227895 Eh
Sum of electronic and zero-point Energies -579.355413 Eh
Sum of electronic and thermal Energies -579.341964 Eh
Sum of electronic and thermal Enthalpies -579.341020 Eh
Sum of electronic and thermal Free Energies -579.396270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 0.0377 -0.0263 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9685 -81.8103 -78.6117 1.4791 -0.3785 0.8868

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