GENERAL INFO

Title: bromobutide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379873
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3289.25640223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 2.8932 4.4389 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7577 -118.7385 -128.1868 3.8246 -2.8805 4.4236

JOB |

Energies

Energy Value Units
SCF Done: -3289.25640223 Eh
Zero-point correction 0.341915 Eh
Thermal correction to Energy 0.361328 Eh
Thermal correction to Enthalpy 0.362272 Eh
Thermal correction to Gibbs Free Energy 0.293102 Eh
Sum of electronic and zero-point Energies -3288.914487 Eh
Sum of electronic and thermal Energies -3288.895075 Eh
Sum of electronic and thermal Enthalpies -3288.894130 Eh
Sum of electronic and thermal Free Energies -3288.963301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 2.8931 4.4389 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7577 -118.7385 -128.1868 3.8246 -2.8805 4.4236

JOB |

Energies

Energy Value Units
SCF Done: -3289.25640223 Eh

Energy Value Units
HF -3289.2564022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 2.8931 4.4389 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7577 -118.7385 -128.1868 3.8246 -2.8805 4.4236

JOB |

Energies

Energy Value Units
SCF Done: -3289.25640223 Eh

Energy Value Units
HF -3289.2564022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 2.8931 4.4389 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7577 -118.7385 -128.1868 3.8246 -2.8805 4.4236

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.30430090 Eh

Energy Value Units
HF -3289.3043009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6541 2.8828 4.4121 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7325 -118.8547 -127.8843 3.8004 -2.9293 4.4391

Report data Creative Commons License
This HTML file Creative Commons License