GENERAL INFO

Title: 000019243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62786
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 298.150 298.150 K
Pressure 1.00000 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: -467.644729182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 0.5482 -1.2471 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9180 -67.7467 -71.6702 -2.4984 -0.1747 -0.6242

JOB |

Energies

Energy Value Units
SCF Done: -467.644720468 Eh
Zero-point correction 0.281230 Eh
Thermal correction to Energy 0.293966 Eh
Thermal correction to Enthalpy 0.294910 Eh
Thermal correction to Gibbs Free Energy 0.243454 Eh
Sum of electronic and zero-point Energies -467.363491 Eh
Sum of electronic and thermal Energies -467.350754 Eh
Sum of electronic and thermal Enthalpies -467.349810 Eh
Sum of electronic and thermal Free Energies -467.401267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0116 -0.5330 1.2663 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8392 -67.7998 -71.6249 2.5104 0.0996 -0.6856

JOB |

Energies

Energy Value Units
SCF Done: -467.644720468 Eh
Zero-point correction 0.281230 Eh
Thermal correction to Energy 0.293966 Eh
Thermal correction to Enthalpy 0.294910 Eh
Thermal correction to Gibbs Free Energy 0.243454 Eh
Sum of electronic and zero-point Energies -467.363491 Eh
Sum of electronic and thermal Energies -467.350754 Eh
Sum of electronic and thermal Enthalpies -467.349810 Eh
Sum of electronic and thermal Free Energies -467.401267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0116 -0.5330 1.2663 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8392 -67.7998 -71.6249 2.5104 0.0996 -0.6856

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