GENERAL INFO

Title: 000030615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.223296917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3223 0.2621 2.1258 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6956 -64.6980 -69.2414 0.7211 6.7079 -0.3737

JOB |

Energies

Energy Value Units
SCF Done: -465.223298654 Eh
Zero-point correction 0.239569 Eh
Thermal correction to Energy 0.249184 Eh
Thermal correction to Enthalpy 0.250129 Eh
Thermal correction to Gibbs Free Energy 0.205097 Eh
Sum of electronic and zero-point Energies -464.983729 Eh
Sum of electronic and thermal Energies -464.974114 Eh
Sum of electronic and thermal Enthalpies -464.973170 Eh
Sum of electronic and thermal Free Energies -465.018201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3224 0.2472 -2.1275 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8367 -64.6922 -69.2147 -0.6849 6.8157 0.3367

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