GENERAL INFO

Title: etobenzanid_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379825
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: -1819.89690087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -1.3051 -0.0680 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690087 Eh
Zero-point correction 0.282647 Eh
Thermal correction to Energy 0.303345 Eh
Thermal correction to Enthalpy 0.304290 Eh
Thermal correction to Gibbs Free Energy 0.228987 Eh
Sum of electronic and zero-point Energies -1819.614254 Eh
Sum of electronic and thermal Energies -1819.593555 Eh
Sum of electronic and thermal Enthalpies -1819.592611 Eh
Sum of electronic and thermal Free Energies -1819.667914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -1.3051 -0.0680 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4083 -146.1122 -143.7384 12.3513 -0.3252 0.7070

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690087 Eh

Energy Value Units
HF -1819.8969009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -1.3051 -0.0680 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690087 Eh

Energy Value Units
HF -1819.8969009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -1.3051 -0.0680 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.97225269 Eh

Energy Value Units
HF -1819.9722527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3999 -1.3023 -0.0598 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3368 -145.7761 -143.0727 11.7981 -0.4233 0.7357

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