GENERAL INFO

Title: 000068231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -443.008193512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8242 3.1203 0.1366 3.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0490 -68.5779 -67.3784 7.0709 1.2523 0.3768

JOB |

Energies

Energy Value Units
SCF Done: -443.008203665 Eh
Zero-point correction 0.204454 Eh
Thermal correction to Energy 0.214654 Eh
Thermal correction to Enthalpy 0.215598 Eh
Thermal correction to Gibbs Free Energy 0.169085 Eh
Sum of electronic and zero-point Energies -442.803749 Eh
Sum of electronic and thermal Energies -442.793549 Eh
Sum of electronic and thermal Enthalpies -442.792605 Eh
Sum of electronic and thermal Free Energies -442.839118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5832 -3.2465 0.1920 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1896 -70.0632 -67.3877 6.8472 -1.4199 -0.1267

Report data Creative Commons License
This HTML file Creative Commons License