GENERAL INFO

Title: 000027551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18445
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: -652.890657326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7214 2.2849 0.7508 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4269 -81.9886 -101.3559 2.5648 -1.4832 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -652.890625263 Eh
Zero-point correction 0.289976 Eh
Thermal correction to Energy 0.304541 Eh
Thermal correction to Enthalpy 0.305485 Eh
Thermal correction to Gibbs Free Energy 0.248538 Eh
Sum of electronic and zero-point Energies -652.600649 Eh
Sum of electronic and thermal Energies -652.586084 Eh
Sum of electronic and thermal Enthalpies -652.585140 Eh
Sum of electronic and thermal Free Energies -652.642087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6632 2.3352 -0.7263 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7239 -82.3228 -101.4320 -3.2351 -1.1901 -0.3846

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