GENERAL INFO

Title: 000127052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.921808061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5595 -4.2891 -0.5046 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8417 -56.0041 -97.5635 -4.7870 1.7234 2.1818

JOB |

Energies

Energy Value Units
SCF Done: -672.921774501 Eh
Zero-point correction 0.276418 Eh
Thermal correction to Energy 0.290290 Eh
Thermal correction to Enthalpy 0.291234 Eh
Thermal correction to Gibbs Free Energy 0.235853 Eh
Sum of electronic and zero-point Energies -672.645357 Eh
Sum of electronic and thermal Energies -672.631484 Eh
Sum of electronic and thermal Enthalpies -672.630540 Eh
Sum of electronic and thermal Free Energies -672.685921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7277 -3.3131 -0.5414 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4096 -63.3911 -97.5916 -3.5134 -0.5874 2.5340

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