GENERAL INFO

Title: 000083247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55531
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: -633.306775247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9054 1.1549 -0.2759 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5635 -79.6198 -101.3691 -0.4978 0.1268 -0.4952

JOB |

Energies

Energy Value Units
SCF Done: -633.306776109 Eh
Zero-point correction 0.234190 Eh
Thermal correction to Energy 0.247194 Eh
Thermal correction to Enthalpy 0.248138 Eh
Thermal correction to Gibbs Free Energy 0.193832 Eh
Sum of electronic and zero-point Energies -633.072586 Eh
Sum of electronic and thermal Energies -633.059582 Eh
Sum of electronic and thermal Enthalpies -633.058638 Eh
Sum of electronic and thermal Free Energies -633.112944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 1.1504 -0.2567 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4499 -79.6205 -101.3780 -0.5831 0.1360 -0.1384

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