GENERAL INFO

Title: proquinazid_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397555
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17IN2O2
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: -815.358186412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 -2.4754 0.3508 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -128.5461 -129.4845 0.4396 0.4023 0.7332

JOB |

Energies

Energy Value Units
SCF Done: -815.358186412 Eh
Zero-point correction 0.291740 Eh
Thermal correction to Energy 0.310740 Eh
Thermal correction to Enthalpy 0.311685 Eh
Thermal correction to Gibbs Free Energy 0.241357 Eh
Sum of electronic and zero-point Energies -815.066447 Eh
Sum of electronic and thermal Energies -815.047446 Eh
Sum of electronic and thermal Enthalpies -815.046502 Eh
Sum of electronic and thermal Free Energies -815.116830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 -2.4754 0.3508 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -128.5461 -129.4845 0.4396 0.4023 0.7332

JOB |

Energies

Energy Value Units
SCF Done: -815.358186412 Eh

Energy Value Units
HF -815.3581864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 -2.4754 0.3508 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -128.5461 -129.4845 0.4396 0.4023 0.7332

JOB |

Energies

Energy Value Units
SCF Done: -815.358186412 Eh

Energy Value Units
HF -815.3581864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 -2.4754 0.3508 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -128.5461 -129.4845 0.4396 0.4023 0.7332

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.416782935 Eh

Energy Value Units
HF -815.4167829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5776 -2.3936 0.3376 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6664 -128.3963 -129.0062 0.4819 0.4155 0.7817

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