GENERAL INFO

Title: Chlordane_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352471
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl8
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: -4066.56520372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -0.7701 -2.2738 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6435 -163.9721 -157.3372 3.2159 -0.8749 1.5135

JOB |

Energies

Energy Value Units
SCF Done: -4066.56520372 Eh
Zero-point correction 0.140713 Eh
Thermal correction to Energy 0.158180 Eh
Thermal correction to Enthalpy 0.159124 Eh
Thermal correction to Gibbs Free Energy 0.094135 Eh
Sum of electronic and zero-point Energies -4066.424490 Eh
Sum of electronic and thermal Energies -4066.407024 Eh
Sum of electronic and thermal Enthalpies -4066.406080 Eh
Sum of electronic and thermal Free Energies -4066.471069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -0.7701 -2.2738 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6435 -163.9721 -157.3372 3.2159 -0.8749 1.5135

JOB |

Energies

Energy Value Units
SCF Done: -4066.56520372 Eh

Energy Value Units
HF -4066.5652037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -0.7701 -2.2738 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6435 -163.9721 -157.3372 3.2159 -0.8749 1.5135

JOB |

Energies

Energy Value Units
SCF Done: -4066.56520372 Eh

Energy Value Units
HF -4066.5652037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -0.7701 -2.2738 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6435 -163.9721 -157.3372 3.2159 -0.8749 1.5135

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4066.62686280 Eh

Energy Value Units
HF -4066.6268628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 -0.7688 -2.1287 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6993 -163.3635 -156.6404 3.0773 -0.6724 1.4642

Report data Creative Commons License
This HTML file Creative Commons License