GENERAL INFO

Title: 000181772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105951
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: -542.751042814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 4.1284 0.1321 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1607 -85.0097 -72.2761 4.3270 -0.2034 -2.4198

JOB |

Energies

Energy Value Units
SCF Done: -542.751013146 Eh
Zero-point correction 0.282195 Eh
Thermal correction to Energy 0.297908 Eh
Thermal correction to Enthalpy 0.298852 Eh
Thermal correction to Gibbs Free Energy 0.237547 Eh
Sum of electronic and zero-point Energies -542.468818 Eh
Sum of electronic and thermal Energies -542.453106 Eh
Sum of electronic and thermal Enthalpies -542.452161 Eh
Sum of electronic and thermal Free Energies -542.513466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2958 4.0245 0.7123 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3175 -85.4295 -71.8443 -4.2983 -1.0616 -0.3855

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