GENERAL INFO

Title: barban_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370196
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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: -1550.42361288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -1.1834 -0.0035 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1687 -101.7499 -112.0388 -8.5822 -0.0008 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1550.42361288 Eh
Zero-point correction 0.179222 Eh
Thermal correction to Energy 0.194595 Eh
Thermal correction to Enthalpy 0.195539 Eh
Thermal correction to Gibbs Free Energy 0.133072 Eh
Sum of electronic and zero-point Energies -1550.244391 Eh
Sum of electronic and thermal Energies -1550.229018 Eh
Sum of electronic and thermal Enthalpies -1550.228074 Eh
Sum of electronic and thermal Free Energies -1550.290541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -1.1834 -0.0035 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1687 -101.7499 -112.0388 -8.5822 -0.0008 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1550.42361288 Eh

Energy Value Units
HF -1550.4236129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -1.1834 -0.0035 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1687 -101.7499 -112.0388 -8.5822 -0.0008 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1550.42361288 Eh

Energy Value Units
HF -1550.4236129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -1.1834 -0.0035 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1687 -101.7499 -112.0388 -8.5822 -0.0008 0.0042

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1550.48047208 Eh

Energy Value Units
HF -1550.4804721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 -1.2207 -0.0035 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8909 -101.7076 -111.4253 -8.5106 -0.0011 0.0041

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