GENERAL INFO

Title: 000022662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.759251387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -2.0341 -2.3140 3.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9192 -82.7110 -93.2357 6.0331 0.8035 -1.6442

JOB |

Energies

Energy Value Units
SCF Done: -671.759271162 Eh
Zero-point correction 0.268723 Eh
Thermal correction to Energy 0.283825 Eh
Thermal correction to Enthalpy 0.284769 Eh
Thermal correction to Gibbs Free Energy 0.226598 Eh
Sum of electronic and zero-point Energies -671.490548 Eh
Sum of electronic and thermal Energies -671.475447 Eh
Sum of electronic and thermal Enthalpies -671.474502 Eh
Sum of electronic and thermal Free Energies -671.532673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 -2.1186 2.2401 3.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9558 -82.5881 -93.8375 -5.8928 -0.1642 2.4641

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