GENERAL INFO

Title: 000012613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10761
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: -542.802967864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 1.4265 1.2777 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9749 -78.6669 -77.7305 1.6327 2.9442 -3.4690

JOB |

Energies

Energy Value Units
SCF Done: -542.802893487 Eh
Zero-point correction 0.282385 Eh
Thermal correction to Energy 0.298069 Eh
Thermal correction to Enthalpy 0.299013 Eh
Thermal correction to Gibbs Free Energy 0.236101 Eh
Sum of electronic and zero-point Energies -542.520508 Eh
Sum of electronic and thermal Energies -542.504825 Eh
Sum of electronic and thermal Enthalpies -542.503881 Eh
Sum of electronic and thermal Free Energies -542.566792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7983 1.2397 -1.4646 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0575 -77.8183 -78.6467 -1.1261 3.2367 3.5586

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