GENERAL INFO

Title: 000145350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79404
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: -768.259627253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4520 -0.0629 0.2755 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8847 -102.0126 -119.3013 -0.1560 -1.9542 -0.2422

JOB |

Energies

Energy Value Units
SCF Done: -768.259625620 Eh
Zero-point correction 0.331813 Eh
Thermal correction to Energy 0.347515 Eh
Thermal correction to Enthalpy 0.348459 Eh
Thermal correction to Gibbs Free Energy 0.289774 Eh
Sum of electronic and zero-point Energies -767.927813 Eh
Sum of electronic and thermal Energies -767.912111 Eh
Sum of electronic and thermal Enthalpies -767.911167 Eh
Sum of electronic and thermal Free Energies -767.969852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4431 0.0784 0.3906 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2937 -102.0153 -119.3806 -0.1245 1.6016 0.3575

Report data Creative Commons License
This HTML file Creative Commons License