GENERAL INFO

Title: /M062X Q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479077
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H7N
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -401.588702047 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1880 -2.2005 0.0000 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1061 -34.4181 -59.0057 0.1871 -0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -401.588702047 Eh
Zero-point correction 0.137629 Eh
Thermal correction to Energy 0.144354 Eh
Thermal correction to Enthalpy 0.145298 Eh
Thermal correction to Gibbs Free Energy 0.105832 Eh
Sum of electronic and zero-point Energies -401.451073 Eh
Sum of electronic and thermal Energies -401.444348 Eh
Sum of electronic and thermal Enthalpies -401.443404 Eh
Sum of electronic and thermal Free Energies -401.482870 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1880 -2.2005 0.0000 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1062 -34.4181 -59.0057 0.1871 -0.0000 -0.0002

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