GENERAL INFO

Title: 000087200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57069
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: -580.846772694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4346 -1.5364 -0.1810 1.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7626 -84.7979 -80.7447 -6.5861 -0.3002 -0.7109

JOB |

Energies

Energy Value Units
SCF Done: -580.846790325 Eh
Zero-point correction 0.287222 Eh
Thermal correction to Energy 0.304078 Eh
Thermal correction to Enthalpy 0.305022 Eh
Thermal correction to Gibbs Free Energy 0.240588 Eh
Sum of electronic and zero-point Energies -580.559569 Eh
Sum of electronic and thermal Energies -580.542713 Eh
Sum of electronic and thermal Enthalpies -580.541769 Eh
Sum of electronic and thermal Free Energies -580.606202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4312 1.5480 -0.0059 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6817 -84.9026 -80.6434 -6.7996 -0.2147 -0.0075

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