GENERAL INFO

Title: 000013576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9929
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: -467.646503547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 2.9084 0.0113 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0343 -74.5577 -68.6427 9.7533 0.0352 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -467.646503422 Eh
Zero-point correction 0.277675 Eh
Thermal correction to Energy 0.291746 Eh
Thermal correction to Enthalpy 0.292690 Eh
Thermal correction to Gibbs Free Energy 0.235259 Eh
Sum of electronic and zero-point Energies -467.368828 Eh
Sum of electronic and thermal Energies -467.354757 Eh
Sum of electronic and thermal Enthalpies -467.353813 Eh
Sum of electronic and thermal Free Energies -467.411244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2819 -2.9085 0.0049 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0655 -74.6276 -68.6428 9.9451 -0.0163 0.0147

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