GENERAL INFO

Title: 000012072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6681
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: -466.430634845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -1.9180 1.4943 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7689 -73.8690 -70.0057 0.2007 -1.1212 1.7303

JOB |

Energies

Energy Value Units
SCF Done: -466.430721882 Eh
Zero-point correction 0.257700 Eh
Thermal correction to Energy 0.270131 Eh
Thermal correction to Enthalpy 0.271075 Eh
Thermal correction to Gibbs Free Energy 0.219582 Eh
Sum of electronic and zero-point Energies -466.173022 Eh
Sum of electronic and thermal Energies -466.160591 Eh
Sum of electronic and thermal Enthalpies -466.159647 Eh
Sum of electronic and thermal Free Energies -466.211140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 -2.3070 0.7971 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9107 -74.4173 -69.3126 0.5001 -1.0522 0.1323

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