GENERAL INFO

Title: 000023716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15890
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: -508.070952935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -1.6348 -0.0327 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1242 -80.3341 -77.3253 8.9668 0.1763 -0.0539

JOB |

Energies

Energy Value Units
SCF Done: -508.070954436 Eh
Zero-point correction 0.329134 Eh
Thermal correction to Energy 0.345815 Eh
Thermal correction to Enthalpy 0.346759 Eh
Thermal correction to Gibbs Free Energy 0.282914 Eh
Sum of electronic and zero-point Energies -507.741821 Eh
Sum of electronic and thermal Energies -507.725139 Eh
Sum of electronic and thermal Enthalpies -507.724195 Eh
Sum of electronic and thermal Free Energies -507.788041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 1.6349 0.0118 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0129 -80.4825 -77.3243 -8.9384 -0.0638 -0.0040

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