GENERAL INFO

Title: 000061204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44990
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: -580.858199344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 5.1658 -0.7385 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9044 -90.7616 -79.2070 12.0032 -1.5713 1.2397

JOB |

Energies

Energy Value Units
SCF Done: -580.858233143 Eh
Zero-point correction 0.290876 Eh
Thermal correction to Energy 0.305796 Eh
Thermal correction to Enthalpy 0.306740 Eh
Thermal correction to Gibbs Free Energy 0.247266 Eh
Sum of electronic and zero-point Energies -580.567357 Eh
Sum of electronic and thermal Energies -580.552437 Eh
Sum of electronic and thermal Enthalpies -580.551493 Eh
Sum of electronic and thermal Free Energies -580.610967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6971 -5.2049 0.2179 5.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4475 -91.4143 -79.0500 -12.4192 0.4483 -0.2947

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