GENERAL INFO

Title: 000160462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -730.207540716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6267 1.5286 -0.1550 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9663 -100.8814 -108.3822 3.5457 -6.3746 0.1331

JOB |

Energies

Energy Value Units
SCF Done: -730.207582061 Eh
Zero-point correction 0.325955 Eh
Thermal correction to Energy 0.340941 Eh
Thermal correction to Enthalpy 0.341885 Eh
Thermal correction to Gibbs Free Energy 0.285213 Eh
Sum of electronic and zero-point Energies -729.881627 Eh
Sum of electronic and thermal Energies -729.866641 Eh
Sum of electronic and thermal Enthalpies -729.865697 Eh
Sum of electronic and thermal Free Energies -729.922370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7130 -1.4912 -0.1526 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2213 -101.3840 -108.5450 3.3026 6.1968 -0.5319

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