GENERAL INFO

Title: 000098078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -440.556819073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0632 -1.9267 0.4974 4.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1780 -59.2988 -65.4153 -8.1232 -0.8058 0.0738

JOB |

Energies

Energy Value Units
SCF Done: -440.556817815 Eh
Zero-point correction 0.158418 Eh
Thermal correction to Energy 0.167875 Eh
Thermal correction to Enthalpy 0.168819 Eh
Thermal correction to Gibbs Free Energy 0.121477 Eh
Sum of electronic and zero-point Energies -440.398400 Eh
Sum of electronic and thermal Energies -440.388943 Eh
Sum of electronic and thermal Enthalpies -440.387998 Eh
Sum of electronic and thermal Free Energies -440.435341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0649 1.9329 -0.4575 4.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3592 -59.4260 -65.4356 8.3213 0.9399 -0.0101

Report data Creative Commons License
This HTML file Creative Commons License