GENERAL INFO

Title: 000226890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.952545846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9617 -1.3079 0.6608 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6743 -84.8913 -93.5882 -2.7720 0.5062 -0.5582

JOB |

Energies

Energy Value Units
SCF Done: -672.952556329 Eh
Zero-point correction 0.288081 Eh
Thermal correction to Energy 0.304867 Eh
Thermal correction to Enthalpy 0.305812 Eh
Thermal correction to Gibbs Free Energy 0.243162 Eh
Sum of electronic and zero-point Energies -672.664475 Eh
Sum of electronic and thermal Energies -672.647689 Eh
Sum of electronic and thermal Enthalpies -672.646745 Eh
Sum of electronic and thermal Free Energies -672.709395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9876 1.2077 -0.7659 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1688 -85.1614 -93.5077 2.5553 -0.7720 -1.1750

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