GENERAL INFO

Title: 000278363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177038
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: -672.941854477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7395 -1.9778 -5.2541 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1226 -91.0682 -98.4342 -2.9521 -10.6580 -5.9862

JOB |

Energies

Energy Value Units
SCF Done: -672.941835367 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.303605 Eh
Thermal correction to Enthalpy 0.304549 Eh
Thermal correction to Gibbs Free Energy 0.235241 Eh
Sum of electronic and zero-point Energies -672.656958 Eh
Sum of electronic and thermal Energies -672.638231 Eh
Sum of electronic and thermal Enthalpies -672.637286 Eh
Sum of electronic and thermal Free Energies -672.706595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3964 1.1441 -5.5934 5.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0263 -89.5901 -101.8360 -0.8269 10.1865 5.6814

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