GENERAL INFO

Title: proquinazid_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397556
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: -815.358780529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3854 -2.3516 0.8404 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397

JOB |

Energies

Energy Value Units
SCF Done: -815.358780529 Eh
Zero-point correction 0.291971 Eh
Thermal correction to Energy 0.310719 Eh
Thermal correction to Enthalpy 0.311663 Eh
Thermal correction to Gibbs Free Energy 0.242084 Eh
Sum of electronic and zero-point Energies -815.066809 Eh
Sum of electronic and thermal Energies -815.048061 Eh
Sum of electronic and thermal Enthalpies -815.047117 Eh
Sum of electronic and thermal Free Energies -815.116697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3854 -2.3516 0.8404 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397

JOB |

Energies

Energy Value Units
SCF Done: -815.358780529 Eh

Energy Value Units
HF -815.3587805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3854 -2.3516 0.8404 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397

JOB |

Energies

Energy Value Units
SCF Done: -815.358780529 Eh

Energy Value Units
HF -815.3587805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3854 -2.3516 0.8404 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3199 -127.8438 -130.2982 -0.6126 -0.0554 0.3397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.417068208 Eh

Energy Value Units
HF -815.4170682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4352 -2.2786 0.8096 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6863 -127.6860 -129.8523 -0.6875 -0.0802 0.4688

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