GENERAL INFO

Title: 000090790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60455
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: -542.749753956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 2.7066 0.6360 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0021 -80.1968 -71.5189 -9.3568 -2.1791 2.3391

JOB |

Energies

Energy Value Units
SCF Done: -542.749773282 Eh
Zero-point correction 0.281614 Eh
Thermal correction to Energy 0.297433 Eh
Thermal correction to Enthalpy 0.298377 Eh
Thermal correction to Gibbs Free Energy 0.237253 Eh
Sum of electronic and zero-point Energies -542.468160 Eh
Sum of electronic and thermal Energies -542.452340 Eh
Sum of electronic and thermal Enthalpies -542.451396 Eh
Sum of electronic and thermal Free Energies -542.512520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3612 2.7260 -0.6561 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5164 -80.0206 -71.5401 8.9568 -2.6148 -2.0173

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