GENERAL INFO

Title: 000211122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.076077125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9613 -1.3321 0.2807 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1072 -81.3884 -95.8869 -3.3427 -5.6952 4.9310

JOB |

Energies

Energy Value Units
SCF Done: -637.076093645 Eh
Zero-point correction 0.313167 Eh
Thermal correction to Energy 0.329847 Eh
Thermal correction to Enthalpy 0.330791 Eh
Thermal correction to Gibbs Free Energy 0.268927 Eh
Sum of electronic and zero-point Energies -636.762926 Eh
Sum of electronic and thermal Energies -636.746247 Eh
Sum of electronic and thermal Enthalpies -636.745303 Eh
Sum of electronic and thermal Free Energies -636.807167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8938 1.3512 -0.3914 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0766 -80.4798 -96.6682 3.5049 5.1042 3.9900

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