GENERAL INFO

Title: bromobutide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299645
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: -3289.24480890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 0.2404 2.2755 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4444 -117.2809 -127.9553 4.4754 0.8406 0.5797

JOB |

Energies

Energy Value Units
SCF Done: -3289.24480890 Eh
Zero-point correction 0.342456 Eh
Thermal correction to Energy 0.361824 Eh
Thermal correction to Enthalpy 0.362768 Eh
Thermal correction to Gibbs Free Energy 0.294115 Eh
Sum of electronic and zero-point Energies -3288.902353 Eh
Sum of electronic and thermal Energies -3288.882985 Eh
Sum of electronic and thermal Enthalpies -3288.882041 Eh
Sum of electronic and thermal Free Energies -3288.950694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 0.2404 2.2755 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4444 -117.2809 -127.9553 4.4754 0.8406 0.5797

JOB |

Energies

Energy Value Units
SCF Done: -3289.24480890 Eh

Energy Value Units
HF -3289.2448089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 0.2404 2.2755 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4444 -117.2809 -127.9553 4.4754 0.8406 0.5797

JOB |

Energies

Energy Value Units
SCF Done: -3289.24480890 Eh

Energy Value Units
HF -3289.2448089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 0.2404 2.2755 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4444 -117.2809 -127.9553 4.4754 0.8406 0.5797

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.29373526 Eh

Energy Value Units
HF -3289.2937353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4510 0.2349 2.2373 2.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3600 -117.3604 -127.6847 4.5140 0.6732 0.4865

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