GENERAL INFO

Title: 000041163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -652.907603044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2798 0.7060 0.0063 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2940 -86.9803 -99.4027 0.1755 0.6224 -2.3031

JOB |

Energies

Energy Value Units
SCF Done: -652.907611072 Eh
Zero-point correction 0.290496 Eh
Thermal correction to Energy 0.304924 Eh
Thermal correction to Enthalpy 0.305869 Eh
Thermal correction to Gibbs Free Energy 0.248596 Eh
Sum of electronic and zero-point Energies -652.617115 Eh
Sum of electronic and thermal Energies -652.602687 Eh
Sum of electronic and thermal Enthalpies -652.601743 Eh
Sum of electronic and thermal Free Energies -652.659015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2867 -0.6708 0.0477 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3860 -86.7096 -99.6658 0.0990 -0.6434 1.4027

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