GENERAL INFO

Title: pyridachlometyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273565
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H11ClF2N2
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: -1424.09709893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1851 -5.3518 -0.0964 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0258 -132.9541 -130.8513 -11.1974 -1.0261 1.1516

JOB |

Energies

Energy Value Units
SCF Done: -1424.09709893 Eh
Zero-point correction 0.237776 Eh
Thermal correction to Energy 0.256143 Eh
Thermal correction to Enthalpy 0.257087 Eh
Thermal correction to Gibbs Free Energy 0.189206 Eh
Sum of electronic and zero-point Energies -1423.859323 Eh
Sum of electronic and thermal Energies -1423.840956 Eh
Sum of electronic and thermal Enthalpies -1423.840012 Eh
Sum of electronic and thermal Free Energies -1423.907892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1851 -5.3518 -0.0964 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0258 -132.9541 -130.8513 -11.1974 -1.0261 1.1516

JOB |

Energies

Energy Value Units
SCF Done: -1424.09709893 Eh

Energy Value Units
HF -1424.0970989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1851 -5.3518 -0.0964 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0258 -132.9541 -130.8513 -11.1974 -1.0261 1.1516

JOB |

Energies

Energy Value Units
SCF Done: -1424.09709893 Eh

Energy Value Units
HF -1424.0970989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1851 -5.3518 -0.0964 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0258 -132.9541 -130.8513 -11.1974 -1.0261 1.1516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1424.16901837 Eh

Energy Value Units
HF -1424.1690184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0420 -5.0907 -0.0962 6.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5600 -132.7424 -130.3218 -10.7733 -1.0276 1.0925

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