GENERAL INFO

Title: 000066518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.109923485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 0.0000 0.0000 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1314 -75.4099 -74.2209 0.0001 -0.0002 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -519.109923487 Eh
Zero-point correction 0.214358 Eh
Thermal correction to Energy 0.225571 Eh
Thermal correction to Enthalpy 0.226515 Eh
Thermal correction to Gibbs Free Energy 0.177257 Eh
Sum of electronic and zero-point Energies -518.895565 Eh
Sum of electronic and thermal Energies -518.884352 Eh
Sum of electronic and thermal Enthalpies -518.883408 Eh
Sum of electronic and thermal Free Energies -518.932666 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5504 0.0000 0.0000 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0565 -75.4099 -74.2209 0.0000 0.0000 0.0063

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