GENERAL INFO

Title: etobenzanid_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379828
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: -1819.89690088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3883 -1.3052 -0.0668 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4130 -146.1145 -143.7369 -12.3502 0.3236 0.7121

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690088 Eh
Zero-point correction 0.282646 Eh
Thermal correction to Energy 0.303345 Eh
Thermal correction to Enthalpy 0.304289 Eh
Thermal correction to Gibbs Free Energy 0.228989 Eh
Sum of electronic and zero-point Energies -1819.614254 Eh
Sum of electronic and thermal Energies -1819.593556 Eh
Sum of electronic and thermal Enthalpies -1819.592612 Eh
Sum of electronic and thermal Free Energies -1819.667911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3883 -1.3052 -0.0668 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4130 -146.1145 -143.7369 -12.3502 0.3236 0.7121

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690088 Eh

Energy Value Units
HF -1819.8969009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3883 -1.3052 -0.0668 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4131 -146.1145 -143.7369 -12.3502 0.3236 0.7121

JOB |

Energies

Energy Value Units
SCF Done: -1819.89690088 Eh

Energy Value Units
HF -1819.8969009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3883 -1.3052 -0.0668 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4130 -146.1145 -143.7369 -12.3502 0.3236 0.7121

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.97225230 Eh

Energy Value Units
HF -1819.9722523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3991 -1.3024 -0.0587 3.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3415 -145.7784 -143.0714 -11.7970 0.4218 0.7407

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