GENERAL INFO

Title: 000053520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37222
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: -519.131347302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 -2.5266 0.2652 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3813 -74.8255 -81.1315 -0.6098 0.7980 -0.9920

JOB |

Energies

Energy Value Units
SCF Done: -519.131365296 Eh
Zero-point correction 0.215544 Eh
Thermal correction to Energy 0.227191 Eh
Thermal correction to Enthalpy 0.228135 Eh
Thermal correction to Gibbs Free Energy 0.177927 Eh
Sum of electronic and zero-point Energies -518.915821 Eh
Sum of electronic and thermal Energies -518.904175 Eh
Sum of electronic and thermal Enthalpies -518.903230 Eh
Sum of electronic and thermal Free Energies -518.953438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 2.5836 -0.2758 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8338 -74.8258 -81.1273 1.8981 -0.3842 -1.1322

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