GENERAL INFO

Title: 000075295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -633.256289567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3386 2.5975 0.3927 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5176 -102.1693 -87.0748 -15.1568 -3.5116 0.9250

JOB |

Energies

Energy Value Units
SCF Done: -633.256355549 Eh
Zero-point correction 0.232630 Eh
Thermal correction to Energy 0.246227 Eh
Thermal correction to Enthalpy 0.247171 Eh
Thermal correction to Gibbs Free Energy 0.190381 Eh
Sum of electronic and zero-point Energies -633.023725 Eh
Sum of electronic and thermal Energies -633.010129 Eh
Sum of electronic and thermal Enthalpies -633.009184 Eh
Sum of electronic and thermal Free Energies -633.065974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1678 -2.7598 -0.6274 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6920 -103.8689 -87.3335 14.4688 4.5167 -0.5964

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