GENERAL INFO

Title: 000196083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118336
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: -768.248923901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5605 -0.2366 -0.0851 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1471 -110.5880 -118.6564 0.7021 0.4401 -1.4549

JOB |

Energies

Energy Value Units
SCF Done: -768.248969976 Eh
Zero-point correction 0.329383 Eh
Thermal correction to Energy 0.346289 Eh
Thermal correction to Enthalpy 0.347234 Eh
Thermal correction to Gibbs Free Energy 0.284115 Eh
Sum of electronic and zero-point Energies -767.919587 Eh
Sum of electronic and thermal Energies -767.902681 Eh
Sum of electronic and thermal Enthalpies -767.901736 Eh
Sum of electronic and thermal Free Energies -767.964855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 -0.7500 0.1101 1.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6618 -109.5074 -118.7146 3.5723 -0.2609 1.3251

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