GENERAL INFO

Title: 000029452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22427
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: -652.898945731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3662 -0.9963 -0.9042 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5807 -89.5385 -94.2634 5.7820 3.6481 7.6120

JOB |

Energies

Energy Value Units
SCF Done: -652.898917914 Eh
Zero-point correction 0.289566 Eh
Thermal correction to Energy 0.304163 Eh
Thermal correction to Enthalpy 0.305107 Eh
Thermal correction to Gibbs Free Energy 0.246955 Eh
Sum of electronic and zero-point Energies -652.609352 Eh
Sum of electronic and thermal Energies -652.594755 Eh
Sum of electronic and thermal Enthalpies -652.593811 Eh
Sum of electronic and thermal Free Energies -652.651963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3884 1.2999 -0.3238 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8655 -85.3871 -98.2376 -6.4936 2.4414 -4.9187

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