GENERAL INFO

Title: 000098008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62242
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: -542.808565376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 -1.3891 0.7774 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0277 -77.4444 -76.0098 -1.0147 -1.4144 4.0678

JOB |

Energies

Energy Value Units
SCF Done: -542.808568295 Eh
Zero-point correction 0.282823 Eh
Thermal correction to Energy 0.298161 Eh
Thermal correction to Enthalpy 0.299105 Eh
Thermal correction to Gibbs Free Energy 0.238298 Eh
Sum of electronic and zero-point Energies -542.525746 Eh
Sum of electronic and thermal Energies -542.510407 Eh
Sum of electronic and thermal Enthalpies -542.509463 Eh
Sum of electronic and thermal Free Energies -542.570271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 1.3643 0.8014 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9603 -77.3265 -76.1628 -1.0165 1.3859 -4.1266

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