GENERAL INFO

Title: 000040532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.292865647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8793 -1.7030 -0.0012 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0334 -59.5520 -68.3915 -0.8888 0.0003 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -518.292863492 Eh
Zero-point correction 0.207050 Eh
Thermal correction to Energy 0.217107 Eh
Thermal correction to Enthalpy 0.218051 Eh
Thermal correction to Gibbs Free Energy 0.171118 Eh
Sum of electronic and zero-point Energies -518.085813 Eh
Sum of electronic and thermal Energies -518.075757 Eh
Sum of electronic and thermal Enthalpies -518.074812 Eh
Sum of electronic and thermal Free Energies -518.121745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8374 1.3375 -0.0007 5.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1586 -59.7431 -68.3917 -0.0681 -0.0009 0.0023

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