GENERAL INFO

Title: 000153664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.913889542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 0.0918 0.1632 1.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9643 -105.3223 -107.7155 6.0868 -5.9520 -3.6355

JOB |

Energies

Energy Value Units
SCF Done: -728.913878236 Eh
Zero-point correction 0.300982 Eh
Thermal correction to Energy 0.316181 Eh
Thermal correction to Enthalpy 0.317125 Eh
Thermal correction to Gibbs Free Energy 0.257047 Eh
Sum of electronic and zero-point Energies -728.612896 Eh
Sum of electronic and thermal Energies -728.597697 Eh
Sum of electronic and thermal Enthalpies -728.596753 Eh
Sum of electronic and thermal Free Energies -728.656832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 0.0822 -0.1406 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9654 -105.0085 -108.1757 -6.3920 -5.4694 3.4399

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