GENERAL INFO

Title: 000015259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -541.515227427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6914 -0.4156 -2.5191 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1521 -67.0341 -78.3218 -10.0245 -6.5232 -2.4382

JOB |

Energies

Energy Value Units
SCF Done: -541.515202720 Eh
Zero-point correction 0.257873 Eh
Thermal correction to Energy 0.272798 Eh
Thermal correction to Enthalpy 0.273742 Eh
Thermal correction to Gibbs Free Energy 0.215452 Eh
Sum of electronic and zero-point Energies -541.257330 Eh
Sum of electronic and thermal Energies -541.242405 Eh
Sum of electronic and thermal Enthalpies -541.241461 Eh
Sum of electronic and thermal Free Energies -541.299750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8846 0.8248 -2.1819 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7930 -67.7989 -76.0661 -5.2903 -10.3621 3.9333

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