GENERAL INFO

Title: 000106823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86327
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: -542.781656940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5099 0.3641 1.2489 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8700 -75.3516 -77.2535 4.1856 1.9897 3.8578

JOB |

Energies

Energy Value Units
SCF Done: -542.781670105 Eh
Zero-point correction 0.282513 Eh
Thermal correction to Energy 0.298250 Eh
Thermal correction to Enthalpy 0.299194 Eh
Thermal correction to Gibbs Free Energy 0.237836 Eh
Sum of electronic and zero-point Energies -542.499157 Eh
Sum of electronic and thermal Energies -542.483420 Eh
Sum of electronic and thermal Enthalpies -542.482476 Eh
Sum of electronic and thermal Free Energies -542.543834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5343 0.4878 -1.1323 3.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8995 -74.2121 -78.3046 -4.0932 1.1826 -3.5167

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