GENERAL INFO

Title: 000041576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27298
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: -671.817472788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4548 4.4486 0.0197 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2621 -82.2524 -93.6652 0.0942 0.0030 0.0636

JOB |

Energies

Energy Value Units
SCF Done: -671.817472927 Eh
Zero-point correction 0.267520 Eh
Thermal correction to Energy 0.283523 Eh
Thermal correction to Enthalpy 0.284467 Eh
Thermal correction to Gibbs Free Energy 0.221888 Eh
Sum of electronic and zero-point Energies -671.549953 Eh
Sum of electronic and thermal Energies -671.533950 Eh
Sum of electronic and thermal Enthalpies -671.533006 Eh
Sum of electronic and thermal Free Energies -671.595585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4574 -4.4478 -0.0010 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9001 -82.5643 -93.6655 1.1108 -0.0024 -0.0108

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