GENERAL INFO

Title: 000107154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86155
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: -654.051771018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7854 4.3124 0.1674 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6709 -108.9649 -97.7930 -1.9680 -0.1796 -0.2330

JOB |

Energies

Energy Value Units
SCF Done: -654.051820544 Eh
Zero-point correction 0.307797 Eh
Thermal correction to Energy 0.325013 Eh
Thermal correction to Enthalpy 0.325957 Eh
Thermal correction to Gibbs Free Energy 0.260613 Eh
Sum of electronic and zero-point Energies -653.744024 Eh
Sum of electronic and thermal Energies -653.726808 Eh
Sum of electronic and thermal Enthalpies -653.725864 Eh
Sum of electronic and thermal Free Energies -653.791208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0721 -4.0388 1.3332 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0566 -108.0106 -99.0914 0.7700 -0.0684 3.6621

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