GENERAL INFO

Title: 000107372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85085
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: -465.248742616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 3.4656 0.3346 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5190 -74.9478 -67.7709 -1.8084 0.0865 -0.3091

JOB |

Energies

Energy Value Units
SCF Done: -465.248745292 Eh
Zero-point correction 0.234802 Eh
Thermal correction to Energy 0.246092 Eh
Thermal correction to Enthalpy 0.247036 Eh
Thermal correction to Gibbs Free Energy 0.198463 Eh
Sum of electronic and zero-point Energies -465.013943 Eh
Sum of electronic and thermal Energies -465.002653 Eh
Sum of electronic and thermal Enthalpies -465.001709 Eh
Sum of electronic and thermal Free Energies -465.050282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5627 -3.4721 -0.3633 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4833 -75.2133 -67.7763 1.7811 -0.0778 -0.3803

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