GENERAL INFO

Title: 000157259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.266945349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3626 1.4947 0.0758 1.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7907 -73.2641 -94.9150 -1.3276 0.0233 0.8891

JOB |

Energies

Energy Value Units
SCF Done: -595.266942664 Eh
Zero-point correction 0.227920 Eh
Thermal correction to Energy 0.240659 Eh
Thermal correction to Enthalpy 0.241603 Eh
Thermal correction to Gibbs Free Energy 0.188490 Eh
Sum of electronic and zero-point Energies -595.039023 Eh
Sum of electronic and thermal Energies -595.026284 Eh
Sum of electronic and thermal Enthalpies -595.025340 Eh
Sum of electronic and thermal Free Energies -595.078452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3956 1.4882 0.0152 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7375 -73.2462 -94.9517 -1.3950 -0.0100 -0.0136

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