GENERAL INFO

Title: ts-C7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342875
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: -3129.84359550 Eh

Spin

S^2

S**2 before annihilation = 0.7697

JOB |

Energies

Energy Value Units
SCF Done: -3129.84359550 Eh

Energy Value Units
HF -3129.8435955 Eh

Spin

S^2

S**2 before annihilation = 0.7697

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0635 3.8248 -1.8103 5.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2336 -92.8368 -102.2402 -5.6664 -5.5973 -5.1279

JOB |

Energies

Energy Value Units
SCF Done: -3129.84359550 Eh
Zero-point correction 0.218316 Eh
Thermal correction to Energy 0.230997 Eh
Thermal correction to Enthalpy 0.231942 Eh
Thermal correction to Gibbs Free Energy 0.176673 Eh
Sum of electronic and zero-point Energies -3129.625280 Eh
Sum of electronic and thermal Energies -3129.612598 Eh
Sum of electronic and thermal Enthalpies -3129.611654 Eh
Sum of electronic and thermal Free Energies -3129.666922 Eh

Spin

S^2

S**2 before annihilation = 0.7697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0636 3.8248 -1.8103 5.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2336 -92.8368 -102.2402 -5.6663 -5.5973 -5.1279

JOB |

Energies

Energy Value Units
SCF Done: -3129.84359550 Eh

Energy Value Units
HF -3129.8435955 Eh

Spin

S^2

S**2 before annihilation = 0.7697

JOB |

Energies

Energy Value Units
SCF Done: -3129.84359550 Eh

Energy Value Units
HF -3129.8435955 Eh

Spin

S^2

S**2 before annihilation = 0.7697

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