GENERAL INFO

Title: tridiphane_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369220
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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: -2761.72246295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -1.8157 2.7055 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4022 -131.9813 -123.1710 3.1760 -4.8081 -4.5407

JOB |

Energies

Energy Value Units
SCF Done: -2761.72246295 Eh
Zero-point correction 0.146837 Eh
Thermal correction to Energy 0.162492 Eh
Thermal correction to Enthalpy 0.163436 Eh
Thermal correction to Gibbs Free Energy 0.101109 Eh
Sum of electronic and zero-point Energies -2761.575626 Eh
Sum of electronic and thermal Energies -2761.559971 Eh
Sum of electronic and thermal Enthalpies -2761.559027 Eh
Sum of electronic and thermal Free Energies -2761.621354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -1.8157 2.7055 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4021 -131.9813 -123.1710 3.1760 -4.8081 -4.5407

JOB |

Energies

Energy Value Units
SCF Done: -2761.72246295 Eh

Energy Value Units
HF -2761.722463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -1.8157 2.7055 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4022 -131.9813 -123.1710 3.1760 -4.8081 -4.5407

JOB |

Energies

Energy Value Units
SCF Done: -2761.72246295 Eh

Energy Value Units
HF -2761.722463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -1.8157 2.7055 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4022 -131.9813 -123.1710 3.1760 -4.8081 -4.5407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2761.77987625 Eh

Energy Value Units
HF -2761.7798763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3873 -1.7038 2.5842 3.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7810 -131.3856 -122.6673 2.9621 -4.4286 -4.2760

Report data Creative Commons License
This HTML file Creative Commons License