GENERAL INFO

Title: bromobutide_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299643
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: -3289.24479039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -1.1428 1.7778 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479039 Eh
Zero-point correction 0.342832 Eh
Thermal correction to Energy 0.362123 Eh
Thermal correction to Enthalpy 0.363068 Eh
Thermal correction to Gibbs Free Energy 0.294449 Eh
Sum of electronic and zero-point Energies -3288.901959 Eh
Sum of electronic and thermal Energies -3288.882667 Eh
Sum of electronic and thermal Enthalpies -3288.881723 Eh
Sum of electronic and thermal Free Energies -3288.950342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -1.1428 1.7778 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479039 Eh

Energy Value Units
HF -3289.2447904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -1.1428 1.7778 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479039 Eh

Energy Value Units
HF -3289.2447904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -1.1428 1.7778 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.29346392 Eh

Energy Value Units
HF -3289.2934639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3128 -1.1078 1.7425 2.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8592 -131.8853 -122.2620 1.1609 5.8834 -0.9432

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