GENERAL INFO

Title: 000113054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.565338552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 2.2870 -0.7732 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4863 -89.8817 -88.3423 -13.3498 0.1592 2.5815

JOB |

Energies

Energy Value Units
SCF Done: -575.565327891 Eh
Zero-point correction 0.252199 Eh
Thermal correction to Energy 0.266940 Eh
Thermal correction to Enthalpy 0.267884 Eh
Thermal correction to Gibbs Free Energy 0.209075 Eh
Sum of electronic and zero-point Energies -575.313128 Eh
Sum of electronic and thermal Energies -575.298388 Eh
Sum of electronic and thermal Enthalpies -575.297444 Eh
Sum of electronic and thermal Free Energies -575.356253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 -2.1371 -0.3357 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7316 -87.7161 -87.9044 -14.5112 -0.9196 -0.3398

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