GENERAL INFO

Title: Clofentezine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl2N4
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: -1677.89040717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -1.2344 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -135.4874 -127.0838 -10.2115 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1677.89040717 Eh
Zero-point correction 0.192597 Eh
Thermal correction to Energy 0.208438 Eh
Thermal correction to Enthalpy 0.209382 Eh
Thermal correction to Gibbs Free Energy 0.146454 Eh
Sum of electronic and zero-point Energies -1677.697810 Eh
Sum of electronic and thermal Energies -1677.681969 Eh
Sum of electronic and thermal Enthalpies -1677.681025 Eh
Sum of electronic and thermal Free Energies -1677.743953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -1.2344 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -135.4874 -127.0838 -10.2115 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1677.89040717 Eh

Energy Value Units
HF -1677.8904072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -1.2344 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -135.4874 -127.0838 -10.2115 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1677.89040717 Eh

Energy Value Units
HF -1677.8904072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -1.2344 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -135.4874 -127.0838 -10.2115 0.0007 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.95629372 Eh

Energy Value Units
HF -1677.9562937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -1.2255 1.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8243 -134.6112 -126.8473 -9.8580 0.0006 -0.0002

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