GENERAL INFO

Title: 000090771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.403214086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3575 0.4076 -0.0830 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4405 -65.6097 -68.3191 -4.3127 -0.2192 -1.8734

JOB |

Energies

Energy Value Units
SCF Done: -466.403178871 Eh
Zero-point correction 0.253930 Eh
Thermal correction to Energy 0.268562 Eh
Thermal correction to Enthalpy 0.269506 Eh
Thermal correction to Gibbs Free Energy 0.210230 Eh
Sum of electronic and zero-point Energies -466.149249 Eh
Sum of electronic and thermal Energies -466.134617 Eh
Sum of electronic and thermal Enthalpies -466.133672 Eh
Sum of electronic and thermal Free Energies -466.192949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 -0.4810 -0.1060 2.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0518 -65.5438 -68.6028 -4.7463 0.1507 1.5102

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