GENERAL INFO

Title: 000109416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.775318275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2069 -0.0722 0.6396 1.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3169 -81.2614 -72.4100 -0.5612 1.3562 -5.8568

JOB |

Energies

Energy Value Units
SCF Done: -542.775309426 Eh
Zero-point correction 0.284855 Eh
Thermal correction to Energy 0.299337 Eh
Thermal correction to Enthalpy 0.300282 Eh
Thermal correction to Gibbs Free Energy 0.241907 Eh
Sum of electronic and zero-point Energies -542.490454 Eh
Sum of electronic and thermal Energies -542.475972 Eh
Sum of electronic and thermal Enthalpies -542.475028 Eh
Sum of electronic and thermal Free Energies -542.533403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 0.1099 -0.6244 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2106 -80.1363 -73.5498 0.8315 -1.2374 -6.5600

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