GENERAL INFO

Title: bromacil_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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: -3185.13155586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 3.4829 -0.4882 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9601 -98.5527 -96.3259 -13.6164 0.9068 -0.3950

JOB |

Energies

Energy Value Units
SCF Done: -3185.13155586 Eh
Zero-point correction 0.216610 Eh
Thermal correction to Energy 0.231652 Eh
Thermal correction to Enthalpy 0.232596 Eh
Thermal correction to Gibbs Free Energy 0.173105 Eh
Sum of electronic and zero-point Energies -3184.914946 Eh
Sum of electronic and thermal Energies -3184.899904 Eh
Sum of electronic and thermal Enthalpies -3184.898960 Eh
Sum of electronic and thermal Free Energies -3184.958450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 3.4829 -0.4882 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9601 -98.5527 -96.3259 -13.6164 0.9068 -0.3950

JOB |

Energies

Energy Value Units
SCF Done: -3185.13155586 Eh

Energy Value Units
HF -3185.1315559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 3.4829 -0.4882 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9601 -98.5527 -96.3259 -13.6164 0.9068 -0.3950

JOB |

Energies

Energy Value Units
SCF Done: -3185.13155586 Eh

Energy Value Units
HF -3185.1315559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 3.4829 -0.4882 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9601 -98.5527 -96.3259 -13.6164 0.9068 -0.3950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.17666380 Eh

Energy Value Units
HF -3185.1766638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6024 3.4208 -0.4740 3.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2677 -98.2681 -95.9540 -13.4371 0.8667 -0.3850

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