GENERAL INFO

Title: bromobutide_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299646
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: -3289.24479036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.1439 1.7758 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8364 -132.1381 -122.3335 1.2755 6.0733 -1.0106

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479036 Eh
Zero-point correction 0.342831 Eh
Thermal correction to Energy 0.362121 Eh
Thermal correction to Enthalpy 0.363065 Eh
Thermal correction to Gibbs Free Energy 0.294456 Eh
Sum of electronic and zero-point Energies -3288.901960 Eh
Sum of electronic and thermal Energies -3288.882670 Eh
Sum of electronic and thermal Enthalpies -3288.881726 Eh
Sum of electronic and thermal Free Energies -3288.950335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.1439 1.7758 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8364 -132.1381 -122.3335 1.2755 6.0733 -1.0106

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479036 Eh

Energy Value Units
HF -3289.2447904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.1439 1.7758 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8364 -132.1381 -122.3335 1.2755 6.0733 -1.0106

JOB |

Energies

Energy Value Units
SCF Done: -3289.24479036 Eh

Energy Value Units
HF -3289.2447904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.1439 1.7758 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8364 -132.1381 -122.3335 1.2755 6.0733 -1.0106

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.29346193 Eh

Energy Value Units
HF -3289.2934619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3117 -1.1089 1.7406 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8590 -131.8878 -122.2604 1.1565 5.8851 -0.9487

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