GENERAL INFO

Title: 000142051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.646972581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6970 1.0241 -1.0967 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0189 -65.8038 -71.9393 2.4204 -0.2695 1.0899

JOB |

Energies

Energy Value Units
SCF Done: -467.646989774 Eh
Zero-point correction 0.281681 Eh
Thermal correction to Energy 0.294499 Eh
Thermal correction to Enthalpy 0.295443 Eh
Thermal correction to Gibbs Free Energy 0.242265 Eh
Sum of electronic and zero-point Energies -467.365309 Eh
Sum of electronic and thermal Energies -467.352491 Eh
Sum of electronic and thermal Enthalpies -467.351547 Eh
Sum of electronic and thermal Free Energies -467.404725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6966 -0.9854 -1.1319 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9227 -65.8384 -71.9783 2.4856 0.3954 -0.9151

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