GENERAL INFO

Title: 000091998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -403.732254043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9102 2.3832 -0.1538 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4760 -57.9986 -63.4629 3.7426 -0.8955 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -403.732249419 Eh
Zero-point correction 0.173748 Eh
Thermal correction to Energy 0.182882 Eh
Thermal correction to Enthalpy 0.183826 Eh
Thermal correction to Gibbs Free Energy 0.139262 Eh
Sum of electronic and zero-point Energies -403.558502 Eh
Sum of electronic and thermal Energies -403.549367 Eh
Sum of electronic and thermal Enthalpies -403.548423 Eh
Sum of electronic and thermal Free Energies -403.592987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9207 2.3727 -0.2335 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5356 -58.0753 -63.4989 3.8059 -0.9415 0.3330

Report data Creative Commons License
This HTML file Creative Commons License