GENERAL INFO

Title: 000097610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62571
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: -595.266448589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8931 1.5950 0.0001 1.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3500 -73.2060 -95.0345 -2.0375 0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -595.266439546 Eh
Zero-point correction 0.228295 Eh
Thermal correction to Energy 0.240624 Eh
Thermal correction to Enthalpy 0.241568 Eh
Thermal correction to Gibbs Free Energy 0.190462 Eh
Sum of electronic and zero-point Energies -595.038145 Eh
Sum of electronic and thermal Energies -595.025815 Eh
Sum of electronic and thermal Enthalpies -595.024871 Eh
Sum of electronic and thermal Free Energies -595.075977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8766 -1.6041 0.0001 1.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4973 -73.2349 -95.0343 -2.2597 -0.0009 0.0017

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