GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320152
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C13H12BrN
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3130.25310085 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3130.25310085 Eh

Energy Value Units
HF -3130.2531008 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 2.6213 -0.3881 3.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7904 -97.6095 -96.7020 5.4396 -2.3876 -0.7911

JOB |

Energies

Energy Value Units
SCF Done: -3130.25310085 Eh
Zero-point correction 0.215231 Eh
Thermal correction to Energy 0.228336 Eh
Thermal correction to Enthalpy 0.229280 Eh
Thermal correction to Gibbs Free Energy 0.172258 Eh
Sum of electronic and zero-point Energies -3130.037870 Eh
Sum of electronic and thermal Energies -3130.024765 Eh
Sum of electronic and thermal Enthalpies -3130.023821 Eh
Sum of electronic and thermal Free Energies -3130.080843 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8432 2.6213 -0.3881 3.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7905 -97.6096 -96.7020 5.4396 -2.3876 -0.7911

JOB |

Energies

Energy Value Units
SCF Done: -3130.25310085 Eh

Energy Value Units
HF -3130.2531008 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3130.25310085 Eh

Energy Value Units
HF -3130.2531008 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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