GENERAL INFO

Title: 000008184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -508.082985203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8362 0.2051 1.3132 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0836 -78.1810 -76.1073 -1.5798 -9.9173 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -508.082977555 Eh
Zero-point correction 0.329650 Eh
Thermal correction to Energy 0.346243 Eh
Thermal correction to Enthalpy 0.347187 Eh
Thermal correction to Gibbs Free Energy 0.283688 Eh
Sum of electronic and zero-point Energies -507.753328 Eh
Sum of electronic and thermal Energies -507.736735 Eh
Sum of electronic and thermal Enthalpies -507.735791 Eh
Sum of electronic and thermal Free Energies -507.799289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8354 -0.2321 1.3098 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0893 -78.1231 -76.1939 -1.7956 9.9170 -1.6420

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