GENERAL INFO

Title: 000105768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.493931742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0519 -3.1575 -0.8681 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8244 -79.9087 -74.2972 -10.8997 -3.2207 -1.5248

JOB |

Energies

Energy Value Units
SCF Done: -504.493907748 Eh
Zero-point correction 0.263065 Eh
Thermal correction to Energy 0.276611 Eh
Thermal correction to Enthalpy 0.277555 Eh
Thermal correction to Gibbs Free Energy 0.221585 Eh
Sum of electronic and zero-point Energies -504.230843 Eh
Sum of electronic and thermal Energies -504.217297 Eh
Sum of electronic and thermal Enthalpies -504.216352 Eh
Sum of electronic and thermal Free Energies -504.272322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0113 3.2427 0.6089 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1005 -80.7673 -74.0095 11.5646 2.4288 -0.9351

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