GENERAL INFO

Title: 000027549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18458
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: -652.901995123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0722 -2.3057 0.7832 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4116 -83.5414 -100.8629 -1.9615 -2.8885 2.6655

JOB |

Energies

Energy Value Units
SCF Done: -652.902036006 Eh
Zero-point correction 0.291169 Eh
Thermal correction to Energy 0.305415 Eh
Thermal correction to Enthalpy 0.306359 Eh
Thermal correction to Gibbs Free Energy 0.250123 Eh
Sum of electronic and zero-point Energies -652.610867 Eh
Sum of electronic and thermal Energies -652.596621 Eh
Sum of electronic and thermal Enthalpies -652.595677 Eh
Sum of electronic and thermal Free Energies -652.651913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9664 2.4054 0.7543 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5549 -84.1029 -100.9619 -2.6055 2.7364 -2.6642

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