GENERAL INFO

Title: etobenzanid_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299587
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: -1819.89691116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4430 1.2104 -0.0546 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -150.2905 -143.7903 -9.6564 -0.8218 0.6802

JOB |

Energies

Energy Value Units
SCF Done: -1819.89691116 Eh
Zero-point correction 0.282643 Eh
Thermal correction to Energy 0.303344 Eh
Thermal correction to Enthalpy 0.304288 Eh
Thermal correction to Gibbs Free Energy 0.228946 Eh
Sum of electronic and zero-point Energies -1819.614268 Eh
Sum of electronic and thermal Energies -1819.593567 Eh
Sum of electronic and thermal Enthalpies -1819.592623 Eh
Sum of electronic and thermal Free Energies -1819.667965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4430 1.2104 -0.0546 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -150.2905 -143.7903 -9.6564 -0.8218 0.6802

JOB |

Energies

Energy Value Units
SCF Done: -1819.89691116 Eh

Energy Value Units
HF -1819.8969112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4430 1.2104 -0.0546 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -150.2905 -143.7903 -9.6564 -0.8218 0.6802

JOB |

Energies

Energy Value Units
SCF Done: -1819.89691116 Eh

Energy Value Units
HF -1819.8969112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4430 1.2104 -0.0546 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -150.2905 -143.7903 -9.6564 -0.8218 0.6802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.97225681 Eh

Energy Value Units
HF -1819.9722568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4464 1.2340 -0.0609 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1556 -149.6955 -143.2086 -9.3138 -0.7692 0.6717

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