GENERAL INFO

Title: 000089755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57857
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: -466.431095294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4098 0.1645 -1.2455 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8515 -65.4562 -69.7349 0.6524 -0.9956 0.5442

JOB |

Energies

Energy Value Units
SCF Done: -466.431136943 Eh
Zero-point correction 0.257650 Eh
Thermal correction to Energy 0.270137 Eh
Thermal correction to Enthalpy 0.271081 Eh
Thermal correction to Gibbs Free Energy 0.219363 Eh
Sum of electronic and zero-point Energies -466.173487 Eh
Sum of electronic and thermal Energies -466.161000 Eh
Sum of electronic and thermal Enthalpies -466.160056 Eh
Sum of electronic and thermal Free Energies -466.211774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 -0.5505 1.1290 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7118 -66.2149 -68.9545 -0.7702 0.7288 1.7326

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