GENERAL INFO

Title: 000123539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91250
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: -465.165121339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 0.1489 1.5062 1.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5111 -65.0977 -71.1947 0.7939 3.3130 1.2857

JOB |

Energies

Energy Value Units
SCF Done: -465.165127271 Eh
Zero-point correction 0.235648 Eh
Thermal correction to Energy 0.247210 Eh
Thermal correction to Enthalpy 0.248154 Eh
Thermal correction to Gibbs Free Energy 0.199438 Eh
Sum of electronic and zero-point Energies -464.929479 Eh
Sum of electronic and thermal Energies -464.917917 Eh
Sum of electronic and thermal Enthalpies -464.916973 Eh
Sum of electronic and thermal Free Energies -464.965689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2691 -0.1311 -1.5060 1.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5861 -65.1973 -71.0478 -0.6905 -3.5929 1.2481

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