GENERAL INFO

Title: 000176824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.295578821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7853 0.4009 0.3123 4.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4378 -78.6727 -113.2084 -2.4633 1.1385 -1.2958

JOB |

Energies

Energy Value Units
SCF Done: -766.295575474 Eh
Zero-point correction 0.299722 Eh
Thermal correction to Energy 0.315134 Eh
Thermal correction to Enthalpy 0.316079 Eh
Thermal correction to Gibbs Free Energy 0.256967 Eh
Sum of electronic and zero-point Energies -765.995853 Eh
Sum of electronic and thermal Energies -765.980441 Eh
Sum of electronic and thermal Enthalpies -765.979497 Eh
Sum of electronic and thermal Free Energies -766.038608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1605 0.2477 0.1473 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6355 -78.6466 -113.2372 -2.3691 1.8286 0.4294

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