GENERAL INFO

Title: pre-C5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342873
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: -3129.84303639 Eh

Spin

S^2

S**2 before annihilation = 0.7593

JOB |

Energies

Energy Value Units
SCF Done: -3129.84303639 Eh

Energy Value Units
HF -3129.8430364 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9727 -2.3067 5.1045 12.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6011 -91.4062 -95.4889 10.1569 9.9465 2.8967

JOB |

Energies

Energy Value Units
SCF Done: -3129.84303639 Eh
Zero-point correction 0.219384 Eh
Thermal correction to Energy 0.232715 Eh
Thermal correction to Enthalpy 0.233660 Eh
Thermal correction to Gibbs Free Energy 0.176271 Eh
Sum of electronic and zero-point Energies -3129.623652 Eh
Sum of electronic and thermal Energies -3129.610321 Eh
Sum of electronic and thermal Enthalpies -3129.609377 Eh
Sum of electronic and thermal Free Energies -3129.666765 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9727 -2.3067 5.1045 12.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6011 -91.4062 -95.4889 10.1569 9.9465 2.8966

JOB |

Energies

Energy Value Units
SCF Done: -3129.84303639 Eh

Energy Value Units
HF -3129.8430364 Eh

Spin

S^2

S**2 before annihilation = 0.7593

JOB |

Energies

Energy Value Units
SCF Done: -3129.84303639 Eh

Energy Value Units
HF -3129.8430364 Eh

Spin

S^2

S**2 before annihilation = 0.7593

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