GENERAL INFO

Title: 000037587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.674856273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 3.3174 -0.0021 3.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4709 -81.8177 -93.3415 -0.4025 0.0000 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -613.674852827 Eh
Zero-point correction 0.263922 Eh
Thermal correction to Energy 0.276265 Eh
Thermal correction to Enthalpy 0.277209 Eh
Thermal correction to Gibbs Free Energy 0.223844 Eh
Sum of electronic and zero-point Energies -613.410930 Eh
Sum of electronic and thermal Energies -613.398588 Eh
Sum of electronic and thermal Enthalpies -613.397643 Eh
Sum of electronic and thermal Free Energies -613.451009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 -3.3218 -0.0043 3.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8464 -81.9766 -93.3415 -1.0303 -0.0004 0.0169

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