GENERAL INFO

Title: 000190338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.940908755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8245 -3.9155 0.7293 4.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5178 -91.9650 -97.9136 -5.3107 -1.2712 -0.9869

JOB |

Energies

Energy Value Units
SCF Done: -746.940854573 Eh
Zero-point correction 0.269968 Eh
Thermal correction to Energy 0.287524 Eh
Thermal correction to Enthalpy 0.288468 Eh
Thermal correction to Gibbs Free Energy 0.222806 Eh
Sum of electronic and zero-point Energies -746.670886 Eh
Sum of electronic and thermal Energies -746.653331 Eh
Sum of electronic and thermal Enthalpies -746.652386 Eh
Sum of electronic and thermal Free Energies -746.718049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 -3.6740 0.0302 4.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1045 -89.3593 -98.2708 7.7695 -0.6046 -0.0477

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