GENERAL INFO

Title: int-C7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342874
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: -3129.84446624 Eh

Spin

S^2

S**2 before annihilation = 0.7747

JOB |

Energies

Energy Value Units
SCF Done: -3129.84446624 Eh

Energy Value Units
HF -3129.8444662 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5887 2.2380 -2.0288 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0469 -92.1703 -101.9405 -3.9826 -6.0269 -3.4241

JOB |

Energies

Energy Value Units
SCF Done: -3129.84446624 Eh
Zero-point correction 0.218614 Eh
Thermal correction to Energy 0.231770 Eh
Thermal correction to Enthalpy 0.232714 Eh
Thermal correction to Gibbs Free Energy 0.176297 Eh
Sum of electronic and zero-point Energies -3129.625852 Eh
Sum of electronic and thermal Energies -3129.612696 Eh
Sum of electronic and thermal Enthalpies -3129.611752 Eh
Sum of electronic and thermal Free Energies -3129.668169 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5887 2.2380 -2.0288 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0469 -92.1703 -101.9405 -3.9826 -6.0270 -3.4241

JOB |

Energies

Energy Value Units
SCF Done: -3129.84446624 Eh

Energy Value Units
HF -3129.8444662 Eh

Spin

S^2

S**2 before annihilation = 0.7747

JOB |

Energies

Energy Value Units
SCF Done: -3129.84446624 Eh

Energy Value Units
HF -3129.8444662 Eh

Spin

S^2

S**2 before annihilation = 0.7747

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