GENERAL INFO

Title: bromobutide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379872
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: -3289.25733457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 0.6640 5.0267 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1531 -113.4871 -129.4621 7.2051 0.2597 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -3289.25733457 Eh
Zero-point correction 0.342385 Eh
Thermal correction to Energy 0.361568 Eh
Thermal correction to Enthalpy 0.362512 Eh
Thermal correction to Gibbs Free Energy 0.294931 Eh
Sum of electronic and zero-point Energies -3288.914949 Eh
Sum of electronic and thermal Energies -3288.895767 Eh
Sum of electronic and thermal Enthalpies -3288.894822 Eh
Sum of electronic and thermal Free Energies -3288.962403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 0.6640 5.0267 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1531 -113.4871 -129.4621 7.2051 0.2597 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -3289.25733457 Eh

Energy Value Units
HF -3289.2573346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 0.6640 5.0267 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1531 -113.4871 -129.4621 7.2051 0.2598 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -3289.25733457 Eh

Energy Value Units
HF -3289.2573346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 0.6640 5.0267 5.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1531 -113.4871 -129.4621 7.2051 0.2598 -0.1437

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.30526231 Eh

Energy Value Units
HF -3289.3052623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2765 0.6561 4.9952 5.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1189 -113.5780 -129.1687 7.2561 0.1602 -0.2002

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