GENERAL INFO

Title: 000118745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92958
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: -466.427722217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3715 0.3852 -0.7655 4.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5334 -66.8796 -70.0170 -5.8164 1.8143 0.1698

JOB |

Energies

Energy Value Units
SCF Done: -466.427694198 Eh
Zero-point correction 0.255587 Eh
Thermal correction to Energy 0.269662 Eh
Thermal correction to Enthalpy 0.270607 Eh
Thermal correction to Gibbs Free Energy 0.212838 Eh
Sum of electronic and zero-point Energies -466.172107 Eh
Sum of electronic and thermal Energies -466.158032 Eh
Sum of electronic and thermal Enthalpies -466.157088 Eh
Sum of electronic and thermal Free Energies -466.214856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3529 0.5158 0.7948 4.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9335 -67.3557 -70.0389 6.7405 2.0238 -0.2924

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