GENERAL INFO

Title: 000050319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32956
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: -768.201781412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5952 -0.8602 1.1993 1.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5953 -108.5111 -102.5071 -4.8046 0.8787 0.7895

JOB |

Energies

Energy Value Units
SCF Done: -768.201749101 Eh
Zero-point correction 0.327566 Eh
Thermal correction to Energy 0.345014 Eh
Thermal correction to Enthalpy 0.345958 Eh
Thermal correction to Gibbs Free Energy 0.279697 Eh
Sum of electronic and zero-point Energies -767.874183 Eh
Sum of electronic and thermal Energies -767.856735 Eh
Sum of electronic and thermal Enthalpies -767.855791 Eh
Sum of electronic and thermal Free Energies -767.922052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 0.6277 -1.1817 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5791 -111.6774 -102.6388 5.2809 -0.6978 1.2665

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