GENERAL INFO

Title: 000086748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.615561600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 -1.8215 0.5414 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0208 -69.2478 -68.2137 3.7552 -1.5745 3.2636

JOB |

Energies

Energy Value Units
SCF Done: -467.615571113 Eh
Zero-point correction 0.276280 Eh
Thermal correction to Energy 0.290957 Eh
Thermal correction to Enthalpy 0.291902 Eh
Thermal correction to Gibbs Free Energy 0.234548 Eh
Sum of electronic and zero-point Energies -467.339291 Eh
Sum of electronic and thermal Energies -467.324614 Eh
Sum of electronic and thermal Enthalpies -467.323669 Eh
Sum of electronic and thermal Free Energies -467.381023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2893 -1.8891 -0.2380 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9596 -70.4474 -67.1829 -4.1320 -0.9442 -2.8968

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