GENERAL INFO

Title: 000247376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.151633767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 -0.3943 0.7666 1.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2521 -83.5323 -83.7571 1.8966 -0.1307 5.6615

JOB |

Energies

Energy Value Units
SCF Done: -562.151710935 Eh
Zero-point correction 0.324684 Eh
Thermal correction to Energy 0.340781 Eh
Thermal correction to Enthalpy 0.341726 Eh
Thermal correction to Gibbs Free Energy 0.279467 Eh
Sum of electronic and zero-point Energies -561.827027 Eh
Sum of electronic and thermal Energies -561.810929 Eh
Sum of electronic and thermal Enthalpies -561.809985 Eh
Sum of electronic and thermal Free Energies -561.872244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -0.3023 0.8369 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2952 -82.9939 -84.1041 2.0687 -0.0362 5.7518

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