GENERAL INFO

Title: 000118181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90331
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: -504.485867367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5886 -2.9738 0.0858 3.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6494 -79.7829 -70.7761 -10.6859 0.3718 0.4230

JOB |

Energies

Energy Value Units
SCF Done: -504.485861880 Eh
Zero-point correction 0.262559 Eh
Thermal correction to Energy 0.276191 Eh
Thermal correction to Enthalpy 0.277135 Eh
Thermal correction to Gibbs Free Energy 0.220320 Eh
Sum of electronic and zero-point Energies -504.223303 Eh
Sum of electronic and thermal Energies -504.209671 Eh
Sum of electronic and thermal Enthalpies -504.208727 Eh
Sum of electronic and thermal Free Energies -504.265542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5697 2.9843 -0.0665 3.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8568 -80.1952 -70.7709 11.0836 -0.3049 0.3652

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