GENERAL INFO

Title: bromacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403226
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: -3185.13306561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 3.1579 0.4545 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4079 -98.1934 -96.8021 -13.8945 -0.3042 0.3396

JOB |

Energies

Energy Value Units
SCF Done: -3185.13306561 Eh
Zero-point correction 0.216723 Eh
Thermal correction to Energy 0.231676 Eh
Thermal correction to Enthalpy 0.232620 Eh
Thermal correction to Gibbs Free Energy 0.173462 Eh
Sum of electronic and zero-point Energies -3184.916342 Eh
Sum of electronic and thermal Energies -3184.901390 Eh
Sum of electronic and thermal Enthalpies -3184.900445 Eh
Sum of electronic and thermal Free Energies -3184.959604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 3.1579 0.4545 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4079 -98.1934 -96.8021 -13.8945 -0.3042 0.3396

JOB |

Energies

Energy Value Units
SCF Done: -3185.13306561 Eh

Energy Value Units
HF -3185.1330656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 3.1579 0.4545 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4079 -98.1934 -96.8021 -13.8945 -0.3042 0.3396

JOB |

Energies

Energy Value Units
SCF Done: -3185.13306561 Eh

Energy Value Units
HF -3185.1330656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 3.1579 0.4545 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4079 -98.1934 -96.8021 -13.8945 -0.3042 0.3396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.17805115 Eh

Energy Value Units
HF -3185.1780512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8001 3.1076 0.4406 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6242 -97.9192 -96.4565 -13.7362 -0.2422 0.3201

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