GENERAL INFO

Title: 000108415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86010
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: -504.462974491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0863 0.3131 2.2084 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6251 -74.2781 -74.1325 2.3304 7.1975 -2.3680

JOB |

Energies

Energy Value Units
SCF Done: -504.462979418 Eh
Zero-point correction 0.263548 Eh
Thermal correction to Energy 0.275985 Eh
Thermal correction to Enthalpy 0.276929 Eh
Thermal correction to Gibbs Free Energy 0.225988 Eh
Sum of electronic and zero-point Energies -504.199431 Eh
Sum of electronic and thermal Energies -504.186994 Eh
Sum of electronic and thermal Enthalpies -504.186050 Eh
Sum of electronic and thermal Free Energies -504.236992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 0.5916 2.2343 3.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0191 -74.9416 -74.0075 3.1910 7.0953 -2.6637

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