GENERAL INFO

Title: 000074934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -598.759938407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 1.3558 -1.5859 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3436 -84.8222 -87.3467 0.0832 0.0304 1.9543

JOB |

Energies

Energy Value Units
SCF Done: -598.759927061 Eh
Zero-point correction 0.289704 Eh
Thermal correction to Energy 0.306209 Eh
Thermal correction to Enthalpy 0.307153 Eh
Thermal correction to Gibbs Free Energy 0.242950 Eh
Sum of electronic and zero-point Energies -598.470223 Eh
Sum of electronic and thermal Energies -598.453718 Eh
Sum of electronic and thermal Enthalpies -598.452774 Eh
Sum of electronic and thermal Free Energies -598.516977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 1.2817 -1.6470 2.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3443 -84.5481 -87.5080 0.0140 -0.0031 1.7613

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