GENERAL INFO

Title: 000028197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.504457227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1595 0.6871 -0.0253 4.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0932 -109.5827 -125.8290 0.5892 -0.4890 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -823.504468643 Eh
Zero-point correction 0.340953 Eh
Thermal correction to Energy 0.361215 Eh
Thermal correction to Enthalpy 0.362159 Eh
Thermal correction to Gibbs Free Energy 0.290669 Eh
Sum of electronic and zero-point Energies -823.163516 Eh
Sum of electronic and thermal Energies -823.143254 Eh
Sum of electronic and thermal Enthalpies -823.142310 Eh
Sum of electronic and thermal Free Energies -823.213800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1659 0.6439 0.0678 4.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2591 -109.6928 -125.7705 -0.0456 1.0963 -2.1698

Report data Creative Commons License
This HTML file Creative Commons License