GENERAL INFO

Title: 000106756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.861612129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8739 4.6921 -2.1069 5.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6592 -89.3061 -79.4148 -13.6500 6.3887 2.7920

JOB |

Energies

Energy Value Units
SCF Done: -580.861612382 Eh
Zero-point correction 0.290248 Eh
Thermal correction to Energy 0.305325 Eh
Thermal correction to Enthalpy 0.306270 Eh
Thermal correction to Gibbs Free Energy 0.246859 Eh
Sum of electronic and zero-point Energies -580.571364 Eh
Sum of electronic and thermal Energies -580.556287 Eh
Sum of electronic and thermal Enthalpies -580.555343 Eh
Sum of electronic and thermal Free Energies -580.614754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8043 -4.7076 2.1002 5.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4543 -90.0809 -79.2283 14.1571 -6.5438 2.7629

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