GENERAL INFO

Title: 000101754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82468
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: -466.443400071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7557 -0.3933 -1.2063 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3935 -70.0190 -67.1551 -2.0956 -4.7401 -1.3706

JOB |

Energies

Energy Value Units
SCF Done: -466.443371063 Eh
Zero-point correction 0.258613 Eh
Thermal correction to Energy 0.270143 Eh
Thermal correction to Enthalpy 0.271087 Eh
Thermal correction to Gibbs Free Energy 0.222967 Eh
Sum of electronic and zero-point Energies -466.184758 Eh
Sum of electronic and thermal Energies -466.173228 Eh
Sum of electronic and thermal Enthalpies -466.172284 Eh
Sum of electronic and thermal Free Energies -466.220404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 0.4684 1.2170 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1679 -70.2215 -67.2035 2.3861 4.7610 -1.4847

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