GENERAL INFO

Title: 000259425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.230996422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2162 1.6625 0.1658 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7484 -104.2710 -118.6208 -2.5068 3.8152 -0.8794

JOB |

Energies

Energy Value Units
SCF Done: -768.230891178 Eh
Zero-point correction 0.330441 Eh
Thermal correction to Energy 0.345853 Eh
Thermal correction to Enthalpy 0.346798 Eh
Thermal correction to Gibbs Free Energy 0.287757 Eh
Sum of electronic and zero-point Energies -767.900450 Eh
Sum of electronic and thermal Energies -767.885038 Eh
Sum of electronic and thermal Enthalpies -767.884094 Eh
Sum of electronic and thermal Free Energies -767.943134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2408 -1.6233 -0.0024 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8937 -105.0122 -118.2109 -1.4170 -3.5139 3.0220

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