GENERAL INFO

Title: metobromuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403111
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11BrN2O2
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: -3183.83462702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 3.2038 0.1698 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6583 -92.2209 -98.6165 7.8802 1.7882 0.7895

JOB |

Energies

Energy Value Units
SCF Done: -3183.83462702 Eh
Zero-point correction 0.193561 Eh
Thermal correction to Energy 0.207758 Eh
Thermal correction to Enthalpy 0.208702 Eh
Thermal correction to Gibbs Free Energy 0.150151 Eh
Sum of electronic and zero-point Energies -3183.641066 Eh
Sum of electronic and thermal Energies -3183.626869 Eh
Sum of electronic and thermal Enthalpies -3183.625925 Eh
Sum of electronic and thermal Free Energies -3183.684476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 3.2038 0.1698 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6583 -92.2209 -98.6165 7.8802 1.7882 0.7895

JOB |

Energies

Energy Value Units
SCF Done: -3183.83462702 Eh

Energy Value Units
HF -3183.834627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 3.2038 0.1698 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6583 -92.2209 -98.6165 7.8802 1.7882 0.7895

JOB |

Energies

Energy Value Units
SCF Done: -3183.83462702 Eh

Energy Value Units
HF -3183.834627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 3.2038 0.1698 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6583 -92.2209 -98.6165 7.8802 1.7882 0.7895

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3183.88098454 Eh

Energy Value Units
HF -3183.8809845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1539 3.1634 0.1179 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2035 -92.2579 -98.1140 7.8604 1.5491 0.7119

Report data Creative Commons License
This HTML file Creative Commons License