GENERAL INFO

Title: bromobutide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379880
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22BrNO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -3289.24472926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -0.3923 2.3382 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4850 -126.7302 -126.9663 0.9307 1.2294 4.8994

JOB |

Energies

Energy Value Units
SCF Done: -3289.24472926 Eh
Zero-point correction 0.342807 Eh
Thermal correction to Energy 0.362124 Eh
Thermal correction to Enthalpy 0.363068 Eh
Thermal correction to Gibbs Free Energy 0.294335 Eh
Sum of electronic and zero-point Energies -3288.901922 Eh
Sum of electronic and thermal Energies -3288.882605 Eh
Sum of electronic and thermal Enthalpies -3288.881661 Eh
Sum of electronic and thermal Free Energies -3288.950394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -0.3923 2.3382 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4850 -126.7302 -126.9663 0.9307 1.2294 4.8994

JOB |

Energies

Energy Value Units
SCF Done: -3289.24472926 Eh

Energy Value Units
HF -3289.2447293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -0.3923 2.3382 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4850 -126.7302 -126.9663 0.9307 1.2294 4.8994

JOB |

Energies

Energy Value Units
SCF Done: -3289.24472926 Eh

Energy Value Units
HF -3289.2447293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 -0.3923 2.3382 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4850 -126.7302 -126.9663 0.9307 1.2294 4.8994

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -3289.29346195 Eh

Energy Value Units
HF -3289.2934619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 -0.3757 2.2849 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4542 -126.7168 -126.6903 0.8589 1.3031 4.7548

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