GENERAL INFO

Title: 000099346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63570
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: -652.820237969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8611 -1.6997 -1.5745 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7847 -90.7343 -98.8217 11.8244 0.9832 0.5649

JOB |

Energies

Energy Value Units
SCF Done: -652.820259444 Eh
Zero-point correction 0.286981 Eh
Thermal correction to Energy 0.301788 Eh
Thermal correction to Enthalpy 0.302732 Eh
Thermal correction to Gibbs Free Energy 0.242795 Eh
Sum of electronic and zero-point Energies -652.533279 Eh
Sum of electronic and thermal Energies -652.518471 Eh
Sum of electronic and thermal Enthalpies -652.517527 Eh
Sum of electronic and thermal Free Energies -652.577465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8642 1.7704 -1.4905 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3334 -90.9045 -98.8400 12.2258 -0.6634 -0.1320

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