GENERAL INFO

Title: ts-C5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342872
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: -3129.83865405 Eh

Spin

S^2

S**2 before annihilation = 0.7700

JOB |

Energies

Energy Value Units
SCF Done: -3129.83865405 Eh

Energy Value Units
HF -3129.8386541 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1604 -2.5022 4.5192 8.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1092 -95.0262 -95.1086 10.3419 7.5390 1.6445

JOB |

Energies

Energy Value Units
SCF Done: -3129.83865405 Eh
Zero-point correction 0.218567 Eh
Thermal correction to Energy 0.231090 Eh
Thermal correction to Enthalpy 0.232034 Eh
Thermal correction to Gibbs Free Energy 0.176734 Eh
Sum of electronic and zero-point Energies -3129.620088 Eh
Sum of electronic and thermal Energies -3129.607565 Eh
Sum of electronic and thermal Enthalpies -3129.606620 Eh
Sum of electronic and thermal Free Energies -3129.661920 Eh

Spin

S^2

S**2 before annihilation = 0.7700

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1604 -2.5022 4.5192 8.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1092 -95.0262 -95.1086 10.3419 7.5390 1.6445

JOB |

Energies

Energy Value Units
SCF Done: -3129.83865405 Eh

Energy Value Units
HF -3129.8386541 Eh

Spin

S^2

S**2 before annihilation = 0.7700

JOB |

Energies

Energy Value Units
SCF Done: -3129.83865405 Eh

Energy Value Units
HF -3129.8386541 Eh

Spin

S^2

S**2 before annihilation = 0.7700

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