GENERAL INFO

Title: proquinazid_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397554
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: -815.358769359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 -2.5886 -0.6245 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9367 -127.8681 -129.8797 -1.1532 -0.5315 -0.4328

JOB |

Energies

Energy Value Units
SCF Done: -815.358769359 Eh
Zero-point correction 0.291802 Eh
Thermal correction to Energy 0.310702 Eh
Thermal correction to Enthalpy 0.311646 Eh
Thermal correction to Gibbs Free Energy 0.241465 Eh
Sum of electronic and zero-point Energies -815.066967 Eh
Sum of electronic and thermal Energies -815.048067 Eh
Sum of electronic and thermal Enthalpies -815.047123 Eh
Sum of electronic and thermal Free Energies -815.117305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 -2.5886 -0.6245 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9367 -127.8681 -129.8797 -1.1532 -0.5315 -0.4328

JOB |

Energies

Energy Value Units
SCF Done: -815.358769359 Eh

Energy Value Units
HF -815.3587694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 -2.5886 -0.6245 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9367 -127.8681 -129.8797 -1.1532 -0.5315 -0.4328

JOB |

Energies

Energy Value Units
SCF Done: -815.358769359 Eh

Energy Value Units
HF -815.3587694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 -2.5886 -0.6245 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9367 -127.8681 -129.8797 -1.1532 -0.5315 -0.4328

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -815.417243888 Eh

Energy Value Units
HF -815.4172439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3918 -2.5135 -0.6055 5.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2855 -127.7344 -129.4067 -1.2391 -0.5152 -0.5314

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