GENERAL INFO

Title: 000098031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2
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: -768.235291524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 -0.6422 -0.4265 0.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5424 -110.4424 -105.4302 -0.3910 -0.9527 1.7641

JOB |

Energies

Energy Value Units
SCF Done: -768.235329399 Eh
Zero-point correction 0.330647 Eh
Thermal correction to Energy 0.346865 Eh
Thermal correction to Enthalpy 0.347809 Eh
Thermal correction to Gibbs Free Energy 0.285415 Eh
Sum of electronic and zero-point Energies -767.904682 Eh
Sum of electronic and thermal Energies -767.888464 Eh
Sum of electronic and thermal Enthalpies -767.887520 Eh
Sum of electronic and thermal Free Energies -767.949915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 0.6794 0.3071 0.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6089 -109.6805 -106.2252 0.7457 0.7070 2.5663

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