GENERAL INFO

Title: 000139095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -673.696485076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2719 0.4258 -1.3767 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6917 -112.7302 -88.4287 -3.6207 -3.9986 -7.0782

JOB |

Energies

Energy Value Units
SCF Done: -673.696540294 Eh
Zero-point correction 0.284887 Eh
Thermal correction to Energy 0.298910 Eh
Thermal correction to Enthalpy 0.299854 Eh
Thermal correction to Gibbs Free Energy 0.245757 Eh
Sum of electronic and zero-point Energies -673.411653 Eh
Sum of electronic and thermal Energies -673.397630 Eh
Sum of electronic and thermal Enthalpies -673.396686 Eh
Sum of electronic and thermal Free Energies -673.450783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1939 -0.6536 1.3577 1.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2131 -112.8367 -88.9455 -0.1995 2.8131 -8.2577

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