GENERAL INFO

Title: 000103695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83540
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: -466.442911558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2617 -0.7512 1.0064 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5078 -68.5821 -68.2388 3.6355 -3.0798 1.1109

JOB |

Energies

Energy Value Units
SCF Done: -466.442931579 Eh
Zero-point correction 0.257705 Eh
Thermal correction to Energy 0.269934 Eh
Thermal correction to Enthalpy 0.270878 Eh
Thermal correction to Gibbs Free Energy 0.220711 Eh
Sum of electronic and zero-point Energies -466.185226 Eh
Sum of electronic and thermal Energies -466.172998 Eh
Sum of electronic and thermal Enthalpies -466.172054 Eh
Sum of electronic and thermal Free Energies -466.222221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2238 -0.9136 0.9947 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2979 -68.9736 -68.2205 4.2353 -3.0118 1.2484

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