GENERAL INFO

Title: 000209559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -521.506565803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6669 -0.3664 -0.2045 0.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8988 -77.3717 -74.9330 -0.8285 2.6172 3.6337

JOB |

Energies

Energy Value Units
SCF Done: -521.506599059 Eh
Zero-point correction 0.262891 Eh
Thermal correction to Energy 0.274857 Eh
Thermal correction to Enthalpy 0.275802 Eh
Thermal correction to Gibbs Free Energy 0.224698 Eh
Sum of electronic and zero-point Energies -521.243708 Eh
Sum of electronic and thermal Energies -521.231742 Eh
Sum of electronic and thermal Enthalpies -521.230797 Eh
Sum of electronic and thermal Free Energies -521.281901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 -0.3046 0.2952 0.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7399 -79.0504 -73.2235 1.4767 2.2716 -2.4445

Report data Creative Commons License
This HTML file Creative Commons License