GENERAL INFO

Title: 000068069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40697
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: -520.321747466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3099 -0.3163 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0260 -73.3353 -80.9815 0.0000 0.0004 0.8473

JOB |

Energies

Energy Value Units
SCF Done: -520.321750121 Eh
Zero-point correction 0.242350 Eh
Thermal correction to Energy 0.252771 Eh
Thermal correction to Enthalpy 0.253715 Eh
Thermal correction to Gibbs Free Energy 0.206598 Eh
Sum of electronic and zero-point Energies -520.079400 Eh
Sum of electronic and thermal Energies -520.068979 Eh
Sum of electronic and thermal Enthalpies -520.068035 Eh
Sum of electronic and thermal Free Energies -520.115152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3127 -0.2953 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0260 -73.7026 -80.9966 0.0001 0.0000 0.7516

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