GENERAL INFO

Title: 1a-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320164
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C13H11BrN
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3129.73878160 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3129.73878160 Eh

Energy Value Units
HF -3129.7387816 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3129.73878160 Eh
Zero-point correction 0.200983 Eh
Thermal correction to Energy 0.213647 Eh
Thermal correction to Enthalpy 0.214591 Eh
Thermal correction to Gibbs Free Energy 0.159359 Eh
Sum of electronic and zero-point Energies -3129.537798 Eh
Sum of electronic and thermal Energies -3129.525135 Eh
Sum of electronic and thermal Enthalpies -3129.524191 Eh
Sum of electronic and thermal Free Energies -3129.579422 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6903 -0.2951 1.6253 9.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3516 -104.9498 -107.4270 6.5274 -4.1545 1.7885

JOB |

Energies

Energy Value Units
SCF Done: -3129.73878160 Eh

Energy Value Units
HF -3129.7387816 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3129.73878160 Eh

Energy Value Units
HF -3129.7387816 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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