GENERAL INFO

Title: 000108398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86024
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: -466.422765206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6531 0.6409 0.6240 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7702 -67.1635 -69.8735 3.2911 -0.0079 -1.2364

JOB |

Energies

Energy Value Units
SCF Done: -466.422769040 Eh
Zero-point correction 0.257558 Eh
Thermal correction to Energy 0.270088 Eh
Thermal correction to Enthalpy 0.271032 Eh
Thermal correction to Gibbs Free Energy 0.219127 Eh
Sum of electronic and zero-point Energies -466.165211 Eh
Sum of electronic and thermal Energies -466.152681 Eh
Sum of electronic and thermal Enthalpies -466.151737 Eh
Sum of electronic and thermal Free Energies -466.203642 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6674 -0.5622 0.6596 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6884 -66.8557 -70.1046 3.2214 -0.3850 0.8929

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