GENERAL INFO

Title: 000047675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.068692018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3227 0.8487 0.9095 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2632 -90.1935 -101.5430 1.2091 5.9691 0.0721

JOB |

Energies

Energy Value Units
SCF Done: -654.068659193 Eh
Zero-point correction 0.308786 Eh
Thermal correction to Energy 0.325502 Eh
Thermal correction to Enthalpy 0.326447 Eh
Thermal correction to Gibbs Free Energy 0.261501 Eh
Sum of electronic and zero-point Energies -653.759874 Eh
Sum of electronic and thermal Energies -653.743157 Eh
Sum of electronic and thermal Enthalpies -653.742213 Eh
Sum of electronic and thermal Free Energies -653.807158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3749 -0.7208 0.9423 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6750 -90.3297 -101.5734 0.8735 -5.7892 -0.3009

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