GENERAL INFO

Title: 000109490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -576.013959216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4741 0.0013 -0.5466 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5812 -51.3899 -83.0513 -0.0001 -3.1521 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -576.013972753 Eh
Zero-point correction 0.267854 Eh
Thermal correction to Energy 0.281972 Eh
Thermal correction to Enthalpy 0.282916 Eh
Thermal correction to Gibbs Free Energy 0.226470 Eh
Sum of electronic and zero-point Energies -575.746119 Eh
Sum of electronic and thermal Energies -575.732001 Eh
Sum of electronic and thermal Enthalpies -575.731057 Eh
Sum of electronic and thermal Free Energies -575.787502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -2.8127 -0.6508 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3897 -53.3494 -83.1225 -0.0025 0.0029 2.5865

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