GENERAL INFO

Title: 000106992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86240
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: -580.831303550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9349 -0.4108 -1.5281 1.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0173 -76.9506 -83.1948 4.2185 -8.0293 -4.5659

JOB |

Energies

Energy Value Units
SCF Done: -580.831309140 Eh
Zero-point correction 0.287606 Eh
Thermal correction to Energy 0.303982 Eh
Thermal correction to Enthalpy 0.304926 Eh
Thermal correction to Gibbs Free Energy 0.241173 Eh
Sum of electronic and zero-point Energies -580.543703 Eh
Sum of electronic and thermal Energies -580.527327 Eh
Sum of electronic and thermal Enthalpies -580.526383 Eh
Sum of electronic and thermal Free Energies -580.590137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 0.4388 -1.5300 1.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4730 -76.6528 -83.2822 3.9931 8.0128 4.8660

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