GENERAL INFO

Title: 000077623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58640
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: -575.608295520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7543 -88.8659 -82.7564 0.0002 0.0004 0.2085

JOB |

Energies

Energy Value Units
SCF Done: -575.608288905 Eh
Zero-point correction 0.257561 Eh
Thermal correction to Energy 0.269214 Eh
Thermal correction to Enthalpy 0.270158 Eh
Thermal correction to Gibbs Free Energy 0.219868 Eh
Sum of electronic and zero-point Energies -575.350728 Eh
Sum of electronic and thermal Energies -575.339075 Eh
Sum of electronic and thermal Enthalpies -575.338131 Eh
Sum of electronic and thermal Free Energies -575.388421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7544 -88.8696 -82.7528 0.0003 -0.0005 -0.1489

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