GENERAL INFO

Title: nitrene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H5N
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: -285.934918874 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -285.976173217 Eh

Energy Value Units
HF -285.9761732 Eh

Spin

S^2

S**2 before annihilation = 1.0402

JOB |

Energies

Energy Value Units
SCF Done: -285.976173218 Eh
Zero-point correction 0.091267 Eh
Thermal correction to Energy 0.096561 Eh
Thermal correction to Enthalpy 0.097505 Eh
Thermal correction to Gibbs Free Energy 0.062448 Eh
Sum of electronic and zero-point Energies -285.884906 Eh
Sum of electronic and thermal Energies -285.879613 Eh
Sum of electronic and thermal Enthalpies -285.878668 Eh
Sum of electronic and thermal Free Energies -285.913725 Eh

Spin

S^2

S**2 before annihilation = 1.0402

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -285.976173218 Eh

Energy Value Units
HF -285.9761732 Eh

Spin

S^2

S**2 before annihilation = 1.0402

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6176 0.0000 -0.0001 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0144 -34.0194 -43.1840 0.0000 -0.0006 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -285.976173218 Eh

Energy Value Units
HF -285.9761732 Eh

Spin

S^2

S**2 before annihilation = 1.0402

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6176 0.0000 -0.0001 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0144 -34.0194 -43.1840 0.0000 -0.0006 -0.0000

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