GENERAL INFO

Title: 000108451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85977
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: -580.867709506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0721 -0.6009 0.0354 2.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5061 -75.5882 -79.7237 -5.8108 0.3130 -0.2328

JOB |

Energies

Energy Value Units
SCF Done: -580.867703204 Eh
Zero-point correction 0.290243 Eh
Thermal correction to Energy 0.304159 Eh
Thermal correction to Enthalpy 0.305103 Eh
Thermal correction to Gibbs Free Energy 0.250291 Eh
Sum of electronic and zero-point Energies -580.577460 Eh
Sum of electronic and thermal Energies -580.563545 Eh
Sum of electronic and thermal Enthalpies -580.562600 Eh
Sum of electronic and thermal Free Energies -580.617413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0759 0.5886 0.0006 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5114 -75.5046 -79.7361 -5.7119 0.0422 -0.0473

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