GENERAL INFO

Title: 000106251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.530580712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9840 0.4341 -1.5159 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7367 -71.7314 -68.4714 0.3574 0.8103 0.5308

JOB |

Energies

Energy Value Units
SCF Done: -503.530581754 Eh
Zero-point correction 0.256912 Eh
Thermal correction to Energy 0.269578 Eh
Thermal correction to Enthalpy 0.270522 Eh
Thermal correction to Gibbs Free Energy 0.218527 Eh
Sum of electronic and zero-point Energies -503.273670 Eh
Sum of electronic and thermal Energies -503.261004 Eh
Sum of electronic and thermal Enthalpies -503.260059 Eh
Sum of electronic and thermal Free Energies -503.312055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 0.4111 -1.5092 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6436 -71.7452 -68.3951 0.5121 0.8708 0.5755

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