GENERAL INFO

Title: proquinazid_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397558
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: -815.359166378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3413 -2.6458 0.2600 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335

JOB |

Energies

Energy Value Units
SCF Done: -815.359166378 Eh
Zero-point correction 0.291885 Eh
Thermal correction to Energy 0.310725 Eh
Thermal correction to Enthalpy 0.311669 Eh
Thermal correction to Gibbs Free Energy 0.241898 Eh
Sum of electronic and zero-point Energies -815.067282 Eh
Sum of electronic and thermal Energies -815.048441 Eh
Sum of electronic and thermal Enthalpies -815.047497 Eh
Sum of electronic and thermal Free Energies -815.117269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3413 -2.6458 0.2600 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335

JOB |

Energies

Energy Value Units
SCF Done: -815.359166378 Eh

Energy Value Units
HF -815.3591664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3413 -2.6458 0.2600 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335

JOB |

Energies

Energy Value Units
SCF Done: -815.359166378 Eh

Energy Value Units
HF -815.3591664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3413 -2.6458 0.2600 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9714 -127.9538 -129.8059 1.2825 0.8636 0.6335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.417657197 Eh

Energy Value Units
HF -815.4176572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3933 -2.5699 0.2493 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3356 -127.8466 -129.3077 1.3678 0.8697 0.6736

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