GENERAL INFO

Title: 000259348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -729.024156387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4033 0.5891 -2.5327 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9451 -94.5288 -112.6593 -8.4367 -16.4121 -2.0418

JOB |

Energies

Energy Value Units
SCF Done: -729.024187157 Eh
Zero-point correction 0.299771 Eh
Thermal correction to Energy 0.316729 Eh
Thermal correction to Enthalpy 0.317674 Eh
Thermal correction to Gibbs Free Energy 0.255149 Eh
Sum of electronic and zero-point Energies -728.724416 Eh
Sum of electronic and thermal Energies -728.707458 Eh
Sum of electronic and thermal Enthalpies -728.706514 Eh
Sum of electronic and thermal Free Energies -728.769038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2821 -0.6381 -2.7217 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6106 -93.9913 -113.5091 -8.0696 16.4120 2.6907

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