GENERAL INFO

Title: 000079260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51506
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: -520.287552623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -0.0004 3.2838 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7963 -79.7172 -78.3745 -0.0027 9.3017 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -520.287577235 Eh
Zero-point correction 0.235590 Eh
Thermal correction to Energy 0.248938 Eh
Thermal correction to Enthalpy 0.249883 Eh
Thermal correction to Gibbs Free Energy 0.195790 Eh
Sum of electronic and zero-point Energies -520.051987 Eh
Sum of electronic and thermal Energies -520.038639 Eh
Sum of electronic and thermal Enthalpies -520.037695 Eh
Sum of electronic and thermal Free Energies -520.091787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0263 0.0007 -3.3997 3.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5334 -79.7176 -79.8073 0.0023 -9.2448 0.0023

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