GENERAL INFO

Title: 000007057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3125
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: -440.633762071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6222 -0.4099 0.0028 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2744 -54.4959 -71.7822 2.1967 -0.0133 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -440.633768366 Eh
Zero-point correction 0.161328 Eh
Thermal correction to Energy 0.169873 Eh
Thermal correction to Enthalpy 0.170817 Eh
Thermal correction to Gibbs Free Energy 0.128354 Eh
Sum of electronic and zero-point Energies -440.472441 Eh
Sum of electronic and thermal Energies -440.463896 Eh
Sum of electronic and thermal Enthalpies -440.462952 Eh
Sum of electronic and thermal Free Energies -440.505414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6296 -0.3594 0.0028 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5606 -54.5898 -71.7826 1.9646 -0.0131 -0.0035

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