GENERAL INFO

Title: pyriofenone_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClNO5
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: -1589.36641836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1642 -0.0396 -1.8701 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7221 -146.7812 -159.0294 5.0339 -2.7632 7.3893

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641836 Eh
Zero-point correction 0.352917 Eh
Thermal correction to Energy 0.379163 Eh
Thermal correction to Enthalpy 0.380107 Eh
Thermal correction to Gibbs Free Energy 0.295642 Eh
Sum of electronic and zero-point Energies -1589.013501 Eh
Sum of electronic and thermal Energies -1588.987255 Eh
Sum of electronic and thermal Enthalpies -1588.986311 Eh
Sum of electronic and thermal Free Energies -1589.070776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1642 -0.0396 -1.8701 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7221 -146.7812 -159.0294 5.0339 -2.7632 7.3893

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641836 Eh

Energy Value Units
HF -1589.3664184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1642 -0.0396 -1.8701 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7221 -146.7812 -159.0294 5.0339 -2.7632 7.3893

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641836 Eh

Energy Value Units
HF -1589.3664184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1642 -0.0396 -1.8701 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7221 -146.7812 -159.0294 5.0339 -2.7632 7.3893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.45247664 Eh

Energy Value Units
HF -1589.4524766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 0.0346 -1.8720 4.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1120 -146.6739 -158.5771 4.4448 -2.3590 7.1455

Report data Creative Commons License
This HTML file Creative Commons License