GENERAL INFO

Title: 000141349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73422
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: -519.130234062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 2.0775 -0.3040 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1141 -72.5298 -81.3939 -1.9246 -1.1388 -0.4003

JOB |

Energies

Energy Value Units
SCF Done: -519.130230057 Eh
Zero-point correction 0.215617 Eh
Thermal correction to Energy 0.227133 Eh
Thermal correction to Enthalpy 0.228078 Eh
Thermal correction to Gibbs Free Energy 0.178338 Eh
Sum of electronic and zero-point Energies -518.914613 Eh
Sum of electronic and thermal Energies -518.903097 Eh
Sum of electronic and thermal Enthalpies -518.902152 Eh
Sum of electronic and thermal Free Energies -518.951892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5176 2.0777 0.3167 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2905 -72.5520 -81.3888 1.6634 -1.2366 0.4181

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