GENERAL INFO

Title: 000084399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.453720745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.3437 -1.3534 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7728 -80.6065 -68.4350 -0.0022 -0.0006 -3.6578

JOB |

Energies

Energy Value Units
SCF Done: -466.453645303 Eh
Zero-point correction 0.256646 Eh
Thermal correction to Energy 0.269222 Eh
Thermal correction to Enthalpy 0.270167 Eh
Thermal correction to Gibbs Free Energy 0.219390 Eh
Sum of electronic and zero-point Energies -466.196999 Eh
Sum of electronic and thermal Energies -466.184423 Eh
Sum of electronic and thermal Enthalpies -466.183479 Eh
Sum of electronic and thermal Free Energies -466.234255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.4369 -1.0946 3.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7736 -81.5271 -67.8720 0.0003 0.0000 -2.6350

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