GENERAL INFO

Title: quinmerac_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8ClNO2
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: -1089.62503595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0099 -2.2810 1.4343 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5357 -84.5088 -99.9467 -1.1728 -3.8232 4.8413

JOB |

Energies

Energy Value Units
SCF Done: -1089.62503595 Eh
Zero-point correction 0.167024 Eh
Thermal correction to Energy 0.179962 Eh
Thermal correction to Enthalpy 0.180906 Eh
Thermal correction to Gibbs Free Energy 0.126344 Eh
Sum of electronic and zero-point Energies -1089.458012 Eh
Sum of electronic and thermal Energies -1089.445074 Eh
Sum of electronic and thermal Enthalpies -1089.444130 Eh
Sum of electronic and thermal Free Energies -1089.498692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0099 -2.2810 1.4343 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5357 -84.5088 -99.9467 -1.1728 -3.8232 4.8413

JOB |

Energies

Energy Value Units
SCF Done: -1089.62503595 Eh

Energy Value Units
HF -1089.625036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0099 -2.2810 1.4343 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5357 -84.5088 -99.9467 -1.1728 -3.8232 4.8413

JOB |

Energies

Energy Value Units
SCF Done: -1089.62503595 Eh

Energy Value Units
HF -1089.625036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0099 -2.2810 1.4343 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5357 -84.5088 -99.9467 -1.1728 -3.8232 4.8413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1089.67480185 Eh

Energy Value Units
HF -1089.6748018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9574 -2.2219 1.4561 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7065 -84.6998 -99.2534 -1.0772 -3.8199 4.8759

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