GENERAL INFO

Title: 000088302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56589
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: -465.199758343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 1.2646 -0.2610 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0271 -69.5718 -67.3924 4.9994 -0.4622 1.3882

JOB |

Energies

Energy Value Units
SCF Done: -465.199788157 Eh
Zero-point correction 0.235734 Eh
Thermal correction to Energy 0.246752 Eh
Thermal correction to Enthalpy 0.247696 Eh
Thermal correction to Gibbs Free Energy 0.200557 Eh
Sum of electronic and zero-point Energies -464.964054 Eh
Sum of electronic and thermal Energies -464.953036 Eh
Sum of electronic and thermal Enthalpies -464.952092 Eh
Sum of electronic and thermal Free Energies -464.999231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7702 1.2648 0.1936 1.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2164 -69.5541 -67.2733 -5.1018 -0.2782 -1.2452

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