GENERAL INFO

Title: nitrene_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270695
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -285.990777720 Eh

Spin

S^2

S**2 before annihilation = 2.0590

JOB |

Energies

Energy Value Units
SCF Done: -285.990777720 Eh

Energy Value Units
HF -285.9907777 Eh

Spin

S^2

S**2 before annihilation = 2.0590

JOB |

Energies

Energy Value Units
SCF Done: -285.990777720 Eh
Zero-point correction 0.091571 Eh
Thermal correction to Energy 0.096844 Eh
Thermal correction to Enthalpy 0.097788 Eh
Thermal correction to Gibbs Free Energy 0.061738 Eh
Sum of electronic and zero-point Energies -285.899207 Eh
Sum of electronic and thermal Energies -285.893934 Eh
Sum of electronic and thermal Enthalpies -285.892990 Eh
Sum of electronic and thermal Free Energies -285.929039 Eh

Spin

S^2

S**2 before annihilation = 2.0590

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -285.990777720 Eh

Energy Value Units
HF -285.9907777 Eh

Spin

S^2

S**2 before annihilation = 2.0590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3363 -0.0000 0.0002 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7386 -33.9369 -43.1436 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -285.990777720 Eh

Energy Value Units
HF -285.9907777 Eh

Spin

S^2

S**2 before annihilation = 2.0590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3363 -0.0000 0.0002 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7386 -33.9369 -43.1436 0.0000 0.0000 -0.0000

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