GENERAL INFO

Title: 000091316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59165
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: -542.810045774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8569 -0.7909 -1.2932 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5730 -72.7426 -79.7231 1.8437 4.8130 -4.0710

JOB |

Energies

Energy Value Units
SCF Done: -542.810032825 Eh
Zero-point correction 0.281095 Eh
Thermal correction to Energy 0.296615 Eh
Thermal correction to Enthalpy 0.297560 Eh
Thermal correction to Gibbs Free Energy 0.238167 Eh
Sum of electronic and zero-point Energies -542.528938 Eh
Sum of electronic and thermal Energies -542.513417 Eh
Sum of electronic and thermal Enthalpies -542.512473 Eh
Sum of electronic and thermal Free Energies -542.571866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8160 0.6032 -1.4150 1.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4211 -71.7465 -81.0820 1.2129 -5.0420 3.0034

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