GENERAL INFO

Title: pyrisoxazole_RS_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431897
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: -1265.07477642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -3.2473 0.4690 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978

JOB |

Energies

Energy Value Units
SCF Done: -1265.07477642 Eh
Zero-point correction 0.300180 Eh
Thermal correction to Energy 0.317373 Eh
Thermal correction to Enthalpy 0.318317 Eh
Thermal correction to Gibbs Free Energy 0.253784 Eh
Sum of electronic and zero-point Energies -1264.774596 Eh
Sum of electronic and thermal Energies -1264.757403 Eh
Sum of electronic and thermal Enthalpies -1264.756459 Eh
Sum of electronic and thermal Free Energies -1264.820992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -3.2473 0.4690 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978

JOB |

Energies

Energy Value Units
SCF Done: -1265.07477642 Eh

Energy Value Units
HF -1265.0747764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -3.2473 0.4690 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978

JOB |

Energies

Energy Value Units
SCF Done: -1265.07477642 Eh

Energy Value Units
HF -1265.0747764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -3.2473 0.4690 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8935 -120.5755 -128.6311 -2.9606 -1.1076 -11.5978

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.13484175 Eh

Energy Value Units
HF -1265.1348418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7883 -3.1672 0.4102 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7958 -120.6651 -128.1141 -2.7981 -1.0669 -11.1504

Report data Creative Commons License
This HTML file Creative Commons License