GENERAL INFO

Title: 000167518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -402.509736316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 1.6737 0.0881 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1535 -53.1523 -64.8615 3.2683 0.0611 0.6407

JOB |

Energies

Energy Value Units
SCF Done: -402.509740194 Eh
Zero-point correction 0.151510 Eh
Thermal correction to Energy 0.160563 Eh
Thermal correction to Enthalpy 0.161507 Eh
Thermal correction to Gibbs Free Energy 0.117210 Eh
Sum of electronic and zero-point Energies -402.358230 Eh
Sum of electronic and thermal Energies -402.349178 Eh
Sum of electronic and thermal Enthalpies -402.348233 Eh
Sum of electronic and thermal Free Energies -402.392530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 1.6717 0.0058 2.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1832 -53.1262 -64.8971 -3.2906 0.0052 -0.0155

Report data Creative Commons License
This HTML file Creative Commons License