GENERAL INFO

Title: 000089459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -712.946653452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9235 0.9585 -0.6484 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3323 -108.8524 -102.1967 -2.2445 -4.0803 -0.9876

JOB |

Energies

Energy Value Units
SCF Done: -712.946651104 Eh
Zero-point correction 0.310032 Eh
Thermal correction to Energy 0.327316 Eh
Thermal correction to Enthalpy 0.328260 Eh
Thermal correction to Gibbs Free Energy 0.263813 Eh
Sum of electronic and zero-point Energies -712.636619 Eh
Sum of electronic and thermal Energies -712.619335 Eh
Sum of electronic and thermal Enthalpies -712.618391 Eh
Sum of electronic and thermal Free Energies -712.682838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 1.2671 0.2526 1.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7336 -107.4264 -104.2026 -1.4324 -3.0822 3.3319

Report data Creative Commons License
This HTML file Creative Commons License