GENERAL INFO

Title: 000142028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72916
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: -467.646921093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 0.1540 2.7640 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2201 -69.3335 -75.3326 -0.3683 -3.6479 0.4356

JOB |

Energies

Energy Value Units
SCF Done: -467.646905042 Eh
Zero-point correction 0.277763 Eh
Thermal correction to Energy 0.292595 Eh
Thermal correction to Enthalpy 0.293539 Eh
Thermal correction to Gibbs Free Energy 0.234158 Eh
Sum of electronic and zero-point Energies -467.369142 Eh
Sum of electronic and thermal Energies -467.354310 Eh
Sum of electronic and thermal Enthalpies -467.353366 Eh
Sum of electronic and thermal Free Energies -467.412747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 0.7404 -2.6669 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3111 -69.1653 -75.4441 1.2249 -3.5787 0.4658

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