GENERAL INFO

Title: 000274472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N
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: -440.566640179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2226 1.9781 -0.0595 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5999 -52.6880 -72.1910 4.9241 -0.2646 -0.4355

JOB |

Energies

Energy Value Units
SCF Done: -440.566643412 Eh
Zero-point correction 0.159320 Eh
Thermal correction to Energy 0.168212 Eh
Thermal correction to Enthalpy 0.169157 Eh
Thermal correction to Gibbs Free Energy 0.124451 Eh
Sum of electronic and zero-point Energies -440.407323 Eh
Sum of electronic and thermal Energies -440.398431 Eh
Sum of electronic and thermal Enthalpies -440.397487 Eh
Sum of electronic and thermal Free Energies -440.442192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2745 -1.8918 -0.0023 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5300 -52.9487 -72.2021 4.9389 0.0138 0.0094

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