GENERAL INFO

Title: 000094338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1
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: -712.965245253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6695 -0.1899 0.0606 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9862 -95.0390 -116.7017 1.8885 0.3177 1.3131

JOB |

Energies

Energy Value Units
SCF Done: -712.965252638 Eh
Zero-point correction 0.309455 Eh
Thermal correction to Energy 0.326439 Eh
Thermal correction to Enthalpy 0.327383 Eh
Thermal correction to Gibbs Free Energy 0.263141 Eh
Sum of electronic and zero-point Energies -712.655797 Eh
Sum of electronic and thermal Energies -712.638814 Eh
Sum of electronic and thermal Enthalpies -712.637869 Eh
Sum of electronic and thermal Free Energies -712.702112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6711 0.1612 0.0548 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7329 -94.9865 -116.7778 1.6761 -0.4330 0.0072

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