GENERAL INFO

Title: proquinazid_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397557
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: -815.359016203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3740 -2.4458 0.4671 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5479 -127.7946 -130.1875 -0.8822 -1.6144 0.6558

JOB |

Energies

Energy Value Units
SCF Done: -815.359016203 Eh
Zero-point correction 0.292032 Eh
Thermal correction to Energy 0.310743 Eh
Thermal correction to Enthalpy 0.311687 Eh
Thermal correction to Gibbs Free Energy 0.242436 Eh
Sum of electronic and zero-point Energies -815.066984 Eh
Sum of electronic and thermal Energies -815.048273 Eh
Sum of electronic and thermal Enthalpies -815.047329 Eh
Sum of electronic and thermal Free Energies -815.116580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3740 -2.4458 0.4671 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5479 -127.7946 -130.1875 -0.8822 -1.6144 0.6558

JOB |

Energies

Energy Value Units
SCF Done: -815.359016203 Eh

Energy Value Units
HF -815.3590162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3740 -2.4458 0.4671 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5479 -127.7946 -130.1875 -0.8822 -1.6144 0.6558

JOB |

Energies

Energy Value Units
SCF Done: -815.359016203 Eh

Energy Value Units
HF -815.3590162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3740 -2.4458 0.4671 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5479 -127.7946 -130.1875 -0.8822 -1.6144 0.6558

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.417338419 Eh

Energy Value Units
HF -815.4173384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4236 -2.3716 0.4451 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9174 -127.6734 -129.7071 -0.9565 -1.6235 0.7283

Report data Creative Commons License
This HTML file Creative Commons License