GENERAL INFO

Title: 000127756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66444
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: -575.576826435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4645 -2.2422 0.1433 3.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5303 -81.8915 -85.2553 8.8020 4.0263 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -575.576831070 Eh
Zero-point correction 0.257228 Eh
Thermal correction to Energy 0.268955 Eh
Thermal correction to Enthalpy 0.269899 Eh
Thermal correction to Gibbs Free Energy 0.219824 Eh
Sum of electronic and zero-point Energies -575.319603 Eh
Sum of electronic and thermal Energies -575.307876 Eh
Sum of electronic and thermal Enthalpies -575.306932 Eh
Sum of electronic and thermal Free Energies -575.357007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 2.2630 0.1182 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9290 -81.9948 -85.3304 9.0816 -4.0133 0.1326

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