GENERAL INFO

Title: 000083248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55537
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: -672.545967538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6984 1.6760 -0.4014 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9440 -95.5433 -97.6794 -1.3012 0.1603 -7.3622

JOB |

Energies

Energy Value Units
SCF Done: -672.545977635 Eh
Zero-point correction 0.262561 Eh
Thermal correction to Energy 0.276619 Eh
Thermal correction to Enthalpy 0.277563 Eh
Thermal correction to Gibbs Free Energy 0.221111 Eh
Sum of electronic and zero-point Energies -672.283417 Eh
Sum of electronic and thermal Energies -672.269358 Eh
Sum of electronic and thermal Enthalpies -672.268414 Eh
Sum of electronic and thermal Free Energies -672.324867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6343 1.7701 0.2278 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9570 -91.3626 -102.2087 -1.3882 -0.0341 -5.0504

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