GENERAL INFO

Title: 000144389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77255
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: -542.806174475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5306 0.4974 0.5734 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6033 -75.4151 -75.5788 -5.7771 -3.3544 -0.5389

JOB |

Energies

Energy Value Units
SCF Done: -542.806160029 Eh
Zero-point correction 0.282403 Eh
Thermal correction to Energy 0.297921 Eh
Thermal correction to Enthalpy 0.298865 Eh
Thermal correction to Gibbs Free Energy 0.237568 Eh
Sum of electronic and zero-point Energies -542.523757 Eh
Sum of electronic and thermal Energies -542.508239 Eh
Sum of electronic and thermal Enthalpies -542.507295 Eh
Sum of electronic and thermal Free Energies -542.568592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -0.4835 0.5771 1.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9217 -75.2228 -75.6352 -5.7726 3.3243 0.5472

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