GENERAL INFO

Title: 000008966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1
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: -711.746671995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1489 0.6636 -0.3464 0.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6596 -96.8054 -108.7997 -1.8622 -1.2154 -0.0952

JOB |

Energies

Energy Value Units
SCF Done: -711.746685030 Eh
Zero-point correction 0.290125 Eh
Thermal correction to Energy 0.305046 Eh
Thermal correction to Enthalpy 0.305991 Eh
Thermal correction to Gibbs Free Energy 0.247939 Eh
Sum of electronic and zero-point Energies -711.456560 Eh
Sum of electronic and thermal Energies -711.441639 Eh
Sum of electronic and thermal Enthalpies -711.440694 Eh
Sum of electronic and thermal Free Energies -711.498746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 0.6501 -0.3487 0.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9329 -96.5217 -108.7600 -1.5564 -1.3929 0.0348

Report data Creative Commons License
This HTML file Creative Commons License