GENERAL INFO

Title: chloramben_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378153
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1395.59395127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 2.1211 -2.2679 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8614 -59.5316 -88.0842 6.0555 5.3148 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -1395.59395127 Eh
Zero-point correction 0.111637 Eh
Thermal correction to Energy 0.122846 Eh
Thermal correction to Enthalpy 0.123790 Eh
Thermal correction to Gibbs Free Energy 0.073510 Eh
Sum of electronic and zero-point Energies -1395.482315 Eh
Sum of electronic and thermal Energies -1395.471106 Eh
Sum of electronic and thermal Enthalpies -1395.470162 Eh
Sum of electronic and thermal Free Energies -1395.520441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 2.1211 -2.2679 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8614 -59.5316 -88.0842 6.0555 5.3148 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -1395.59395127 Eh

Energy Value Units
HF -1395.5939513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 2.1211 -2.2679 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8614 -59.5316 -88.0842 6.0555 5.3148 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -1395.59395127 Eh

Energy Value Units
HF -1395.5939513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 2.1211 -2.2679 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8614 -59.5316 -88.0842 6.0555 5.3148 -2.1145

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1395.63716597 Eh

Energy Value Units
HF -1395.637166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6720 2.1248 -2.2420 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8436 -59.5267 -87.5009 5.9298 5.2116 -1.8049

Report data Creative Commons License
This HTML file Creative Commons License