GENERAL INFO

Title: 000066761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.948367242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6902 0.7324 0.0013 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8382 -57.3305 -63.2721 -3.3730 1.0985 1.1557

JOB |

Energies

Energy Value Units
SCF Done: -404.948361511 Eh
Zero-point correction 0.197339 Eh
Thermal correction to Energy 0.208118 Eh
Thermal correction to Enthalpy 0.209062 Eh
Thermal correction to Gibbs Free Energy 0.160774 Eh
Sum of electronic and zero-point Energies -404.751023 Eh
Sum of electronic and thermal Energies -404.740244 Eh
Sum of electronic and thermal Enthalpies -404.739299 Eh
Sum of electronic and thermal Free Energies -404.787587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 -0.7472 0.0463 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0742 -57.2959 -63.1465 -3.5222 -0.8466 -1.4783

Report data Creative Commons License
This HTML file Creative Commons License