GENERAL INFO

Title: /B3LYP Q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478997
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -401.800169250 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 -2.1624 -0.0000 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8081 -34.8605 -58.6567 -0.0037 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -401.800169250 Eh
Zero-point correction 0.136570 Eh
Thermal correction to Energy 0.143336 Eh
Thermal correction to Enthalpy 0.144280 Eh
Thermal correction to Gibbs Free Energy 0.104745 Eh
Sum of electronic and zero-point Energies -401.663600 Eh
Sum of electronic and thermal Energies -401.656833 Eh
Sum of electronic and thermal Enthalpies -401.655889 Eh
Sum of electronic and thermal Free Energies -401.695424 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 -2.1624 -0.0000 3.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8082 -34.8605 -58.6567 -0.0037 0.0000 0.0000

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