GENERAL INFO

Title: pyrisoxazole_RR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431911
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17ClN2O
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: -1265.07367158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 2.0382 0.8037 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7633 -120.2966 -126.8374 -4.3607 5.4447 3.5198

JOB |

Energies

Energy Value Units
SCF Done: -1265.07367158 Eh
Zero-point correction 0.300109 Eh
Thermal correction to Energy 0.317342 Eh
Thermal correction to Enthalpy 0.318286 Eh
Thermal correction to Gibbs Free Energy 0.253462 Eh
Sum of electronic and zero-point Energies -1264.773562 Eh
Sum of electronic and thermal Energies -1264.756330 Eh
Sum of electronic and thermal Enthalpies -1264.755386 Eh
Sum of electronic and thermal Free Energies -1264.820209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 2.0382 0.8037 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7633 -120.2967 -126.8374 -4.3607 5.4447 3.5198

JOB |

Energies

Energy Value Units
SCF Done: -1265.07367158 Eh

Energy Value Units
HF -1265.0736716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 2.0382 0.8037 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7632 -120.2966 -126.8374 -4.3607 5.4447 3.5198

JOB |

Energies

Energy Value Units
SCF Done: -1265.07367158 Eh

Energy Value Units
HF -1265.0736716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 2.0382 0.8037 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7632 -120.2966 -126.8374 -4.3607 5.4447 3.5198

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.13376632 Eh

Energy Value Units
HF -1265.1337663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 1.9916 0.7300 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4212 -120.3552 -126.3443 -4.3272 5.2178 3.4118

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