GENERAL INFO

Title: aniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270669
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -287.298905198 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -287.298905198 Eh
Zero-point correction 0.117304 Eh
Thermal correction to Energy 0.123093 Eh
Thermal correction to Enthalpy 0.124038 Eh
Thermal correction to Gibbs Free Energy 0.088185 Eh
Sum of electronic and zero-point Energies -287.181601 Eh
Sum of electronic and thermal Energies -287.175812 Eh
Sum of electronic and thermal Enthalpies -287.174868 Eh
Sum of electronic and thermal Free Energies -287.210720 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -287.298905198 Eh

Energy Value Units
HF -287.2989052 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -287.298905198 Eh

Energy Value Units
HF -287.2989052 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 0.0004 0.9415 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8083 -36.3406 -46.0132 0.0014 2.8441 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -287.298905198 Eh

Energy Value Units
HF -287.2989052 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 0.0004 0.9415 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8083 -36.3406 -46.0132 0.0014 2.8441 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License