GENERAL INFO

Title: 000138796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -672.530966135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 -2.2896 0.0002 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2356 -91.5392 -105.6260 -0.2917 -0.0002 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -672.530965273 Eh
Zero-point correction 0.260855 Eh
Thermal correction to Energy 0.275124 Eh
Thermal correction to Enthalpy 0.276068 Eh
Thermal correction to Gibbs Free Energy 0.219925 Eh
Sum of electronic and zero-point Energies -672.270110 Eh
Sum of electronic and thermal Energies -672.255842 Eh
Sum of electronic and thermal Enthalpies -672.254897 Eh
Sum of electronic and thermal Free Energies -672.311040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 2.2889 -0.0002 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2391 -91.8670 -105.6260 0.3359 0.0002 -0.0019

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