GENERAL INFO

Title: 000109957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84848
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: -466.374278591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 1.7790 0.4937 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4333 -66.0578 -69.1854 9.2050 2.0079 0.7749

JOB |

Energies

Energy Value Units
SCF Done: -466.374287042 Eh
Zero-point correction 0.255322 Eh
Thermal correction to Energy 0.270020 Eh
Thermal correction to Enthalpy 0.270964 Eh
Thermal correction to Gibbs Free Energy 0.210823 Eh
Sum of electronic and zero-point Energies -466.118965 Eh
Sum of electronic and thermal Energies -466.104267 Eh
Sum of electronic and thermal Enthalpies -466.103323 Eh
Sum of electronic and thermal Free Energies -466.163464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 1.7645 0.4902 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6850 -66.1005 -69.1957 9.1185 1.9353 0.7340

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