GENERAL INFO

Title: 000034645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28009
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: -465.236879587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 -2.5473 0.8230 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6272 -75.0892 -65.6523 1.9337 -1.1438 1.4853

JOB |

Energies

Energy Value Units
SCF Done: -465.236916054 Eh
Zero-point correction 0.235124 Eh
Thermal correction to Energy 0.246935 Eh
Thermal correction to Enthalpy 0.247879 Eh
Thermal correction to Gibbs Free Energy 0.197870 Eh
Sum of electronic and zero-point Energies -465.001792 Eh
Sum of electronic and thermal Energies -464.989981 Eh
Sum of electronic and thermal Enthalpies -464.989037 Eh
Sum of electronic and thermal Free Energies -465.039046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0928 1.9419 1.8362 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8180 -72.2214 -68.8250 1.3746 2.0606 -4.8181

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