GENERAL INFO

Title: 000021454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14322
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: -652.898786680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 1.4039 0.2715 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2796 -83.9668 -99.6036 5.8214 1.9545 1.9229

JOB |

Energies

Energy Value Units
SCF Done: -652.898698248 Eh
Zero-point correction 0.291546 Eh
Thermal correction to Energy 0.305211 Eh
Thermal correction to Enthalpy 0.306155 Eh
Thermal correction to Gibbs Free Energy 0.250019 Eh
Sum of electronic and zero-point Energies -652.607152 Eh
Sum of electronic and thermal Energies -652.593487 Eh
Sum of electronic and thermal Enthalpies -652.592543 Eh
Sum of electronic and thermal Free Energies -652.648679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7356 1.4241 -0.0610 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6211 -83.7879 -99.6358 6.2988 0.7771 -1.5910

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