GENERAL INFO

Title: tridiphane_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256592
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: -2761.72043010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.3001 -0.4965 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2317 -134.7463 -125.1339 1.5265 0.2826 1.5093

JOB |

Energies

Energy Value Units
SCF Done: -2761.72043010 Eh
Zero-point correction 0.147098 Eh
Thermal correction to Energy 0.162729 Eh
Thermal correction to Enthalpy 0.163673 Eh
Thermal correction to Gibbs Free Energy 0.100279 Eh
Sum of electronic and zero-point Energies -2761.573332 Eh
Sum of electronic and thermal Energies -2761.557701 Eh
Sum of electronic and thermal Enthalpies -2761.556757 Eh
Sum of electronic and thermal Free Energies -2761.620151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.3001 -0.4965 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2317 -134.7463 -125.1339 1.5265 0.2826 1.5093

JOB |

Energies

Energy Value Units
SCF Done: -2761.72043010 Eh

Energy Value Units
HF -2761.7204301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.3001 -0.4965 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2317 -134.7463 -125.1339 1.5265 0.2826 1.5093

JOB |

Energies

Energy Value Units
SCF Done: -2761.72043010 Eh

Energy Value Units
HF -2761.7204301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.3001 -0.4965 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2317 -134.7463 -125.1339 1.5265 0.2826 1.5094

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2761.77793832 Eh

Energy Value Units
HF -2761.7779383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 0.2572 -0.4874 0.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1739 -133.9736 -124.6343 1.4393 0.3063 1.4098

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