GENERAL INFO

Title: 000052906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33649
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: -654.082514888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 -1.7752 -0.4118 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9088 -86.6529 -99.7009 -7.2685 -6.3167 3.2851

JOB |

Energies

Energy Value Units
SCF Done: -654.082476123 Eh
Zero-point correction 0.310360 Eh
Thermal correction to Energy 0.325561 Eh
Thermal correction to Enthalpy 0.326506 Eh
Thermal correction to Gibbs Free Energy 0.267076 Eh
Sum of electronic and zero-point Energies -653.772116 Eh
Sum of electronic and thermal Energies -653.756915 Eh
Sum of electronic and thermal Enthalpies -653.755970 Eh
Sum of electronic and thermal Free Energies -653.815400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 -1.7313 0.6101 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6837 -88.4613 -99.2310 6.6920 -7.0433 -3.9540

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