GENERAL INFO

Title: int-C5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342871
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C11H13BrNO
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3129.83908200 Eh

Spin

S^2

S**2 before annihilation = 0.7652

JOB |

Energies

Energy Value Units
SCF Done: -3129.83908200 Eh

Energy Value Units
HF -3129.839082 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0337 -2.6844 4.1730 6.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6766 -97.2888 -94.6087 9.9567 5.4988 1.5036

JOB |

Energies

Energy Value Units
SCF Done: -3129.83908200 Eh
Zero-point correction 0.219018 Eh
Thermal correction to Energy 0.231937 Eh
Thermal correction to Enthalpy 0.232881 Eh
Thermal correction to Gibbs Free Energy 0.176922 Eh
Sum of electronic and zero-point Energies -3129.620064 Eh
Sum of electronic and thermal Energies -3129.607145 Eh
Sum of electronic and thermal Enthalpies -3129.606201 Eh
Sum of electronic and thermal Free Energies -3129.662160 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0337 -2.6844 4.1730 6.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6766 -97.2888 -94.6087 9.9567 5.4988 1.5036

JOB |

Energies

Energy Value Units
SCF Done: -3129.83908200 Eh

Energy Value Units
HF -3129.839082 Eh

Spin

S^2

S**2 before annihilation = 0.7652

JOB |

Energies

Energy Value Units
SCF Done: -3129.83908200 Eh

Energy Value Units
HF -3129.839082 Eh

Spin

S^2

S**2 before annihilation = 0.7652

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