GENERAL INFO

Title: 000225297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.369727386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 2.3528 0.9727 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9364 -97.7305 -92.4597 -3.4425 1.3702 -2.3937

JOB |

Energies

Energy Value Units
SCF Done: -675.369702495 Eh
Zero-point correction 0.332607 Eh
Thermal correction to Energy 0.351747 Eh
Thermal correction to Enthalpy 0.352691 Eh
Thermal correction to Gibbs Free Energy 0.281963 Eh
Sum of electronic and zero-point Energies -675.037096 Eh
Sum of electronic and thermal Energies -675.017956 Eh
Sum of electronic and thermal Enthalpies -675.017011 Eh
Sum of electronic and thermal Free Energies -675.087739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1171 2.4468 0.7365 2.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4079 -97.9437 -92.1442 -3.8631 1.7228 -2.2391

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