GENERAL INFO

Title: etobenzanid_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379827
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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: -1819.89700757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 -1.0975 -0.0301 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4160 -149.4991 -143.1778 -8.8675 -3.1427 -0.2531

JOB |

Energies

Energy Value Units
SCF Done: -1819.89700757 Eh
Zero-point correction 0.282655 Eh
Thermal correction to Energy 0.303350 Eh
Thermal correction to Enthalpy 0.304294 Eh
Thermal correction to Gibbs Free Energy 0.229000 Eh
Sum of electronic and zero-point Energies -1819.614352 Eh
Sum of electronic and thermal Energies -1819.593657 Eh
Sum of electronic and thermal Enthalpies -1819.592713 Eh
Sum of electronic and thermal Free Energies -1819.668007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 -1.0975 -0.0301 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4160 -149.4991 -143.1778 -8.8675 -3.1427 -0.2531

JOB |

Energies

Energy Value Units
SCF Done: -1819.89700757 Eh

Energy Value Units
HF -1819.8970076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 -1.0975 -0.0301 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4160 -149.4992 -143.1778 -8.8675 -3.1427 -0.2531

JOB |

Energies

Energy Value Units
SCF Done: -1819.89700757 Eh

Energy Value Units
HF -1819.8970076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 -1.0975 -0.0301 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4160 -149.4992 -143.1778 -8.8675 -3.1427 -0.2531

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.97233302 Eh

Energy Value Units
HF -1819.972333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5034 -1.1223 -0.0313 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5612 -148.9386 -142.6128 -8.5945 -2.9374 -0.4082

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