GENERAL INFO

Title: 000026702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.228452279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8857 -1.2319 0.3851 2.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1723 -72.1454 -77.7858 0.9817 0.2515 -5.3272

JOB |

Energies

Energy Value Units
SCF Done: -520.228437031 Eh
Zero-point correction 0.234051 Eh
Thermal correction to Energy 0.247726 Eh
Thermal correction to Enthalpy 0.248670 Eh
Thermal correction to Gibbs Free Energy 0.194312 Eh
Sum of electronic and zero-point Energies -519.994386 Eh
Sum of electronic and thermal Energies -519.980711 Eh
Sum of electronic and thermal Enthalpies -519.979767 Eh
Sum of electronic and thermal Free Energies -520.034125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9401 1.2019 -0.1083 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2646 -69.1278 -81.1069 0.6962 0.0869 -0.2690

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