GENERAL INFO

Title: 000007775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4117
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: -542.805644526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 1.6241 -0.6295 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9235 -81.5003 -74.7328 -1.0503 -0.2508 2.2121

JOB |

Energies

Energy Value Units
SCF Done: -542.805644281 Eh
Zero-point correction 0.282168 Eh
Thermal correction to Energy 0.297158 Eh
Thermal correction to Enthalpy 0.298102 Eh
Thermal correction to Gibbs Free Energy 0.238737 Eh
Sum of electronic and zero-point Energies -542.523476 Eh
Sum of electronic and thermal Energies -542.508487 Eh
Sum of electronic and thermal Enthalpies -542.507542 Eh
Sum of electronic and thermal Free Energies -542.566907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6927 1.6314 -0.6177 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9060 -81.6569 -74.6655 -1.0077 -0.3136 2.1408

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