GENERAL INFO

Title: 000202391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.491023011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6573 -0.5168 0.5782 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1846 -79.2905 -78.2081 1.3918 -1.3760 -2.4693

JOB |

Energies

Energy Value Units
SCF Done: -521.490919200 Eh
Zero-point correction 0.262101 Eh
Thermal correction to Energy 0.273973 Eh
Thermal correction to Enthalpy 0.274917 Eh
Thermal correction to Gibbs Free Energy 0.223773 Eh
Sum of electronic and zero-point Energies -521.228818 Eh
Sum of electronic and thermal Energies -521.216946 Eh
Sum of electronic and thermal Enthalpies -521.216002 Eh
Sum of electronic and thermal Free Energies -521.267146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6585 -0.7224 0.2787 1.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4159 -76.7271 -80.7924 -1.6334 0.7781 -1.4852

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