GENERAL INFO

Title: 000090405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.636410073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 -2.4055 0.5401 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5884 -86.1111 -88.7855 0.1702 -0.5993 -1.6508

JOB |

Energies

Energy Value Units
SCF Done: -596.636388737 Eh
Zero-point correction 0.262291 Eh
Thermal correction to Energy 0.276944 Eh
Thermal correction to Enthalpy 0.277888 Eh
Thermal correction to Gibbs Free Energy 0.220426 Eh
Sum of electronic and zero-point Energies -596.374098 Eh
Sum of electronic and thermal Energies -596.359445 Eh
Sum of electronic and thermal Enthalpies -596.358501 Eh
Sum of electronic and thermal Free Energies -596.415963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 2.4610 -0.2158 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3795 -85.5863 -89.1300 0.4363 0.6479 -1.4090

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