GENERAL INFO

Title: bicyclopyrone_CONF1474_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H20F3NO5
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: -1466.92706203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6481 -0.2258 0.1722 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7374 -151.8599 -162.5776 -1.3284 12.2402 -7.9713

JOB |

Energies

Energy Value Units
SCF Done: -1466.92706203 Eh
Zero-point correction 0.373056 Eh
Thermal correction to Energy 0.398230 Eh
Thermal correction to Enthalpy 0.399174 Eh
Thermal correction to Gibbs Free Energy 0.316276 Eh
Sum of electronic and zero-point Energies -1466.554006 Eh
Sum of electronic and thermal Energies -1466.528832 Eh
Sum of electronic and thermal Enthalpies -1466.527888 Eh
Sum of electronic and thermal Free Energies -1466.610786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6481 -0.2258 0.1722 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7374 -151.8599 -162.5776 -1.3284 12.2402 -7.9713

JOB |

Energies

Energy Value Units
SCF Done: -1466.92706203 Eh

Energy Value Units
HF -1466.927062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6481 -0.2258 0.1722 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7374 -151.8599 -162.5776 -1.3284 12.2402 -7.9713

JOB |

Energies

Energy Value Units
SCF Done: -1466.92706203 Eh

Energy Value Units
HF -1466.927062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6481 -0.2258 0.1722 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7374 -151.8599 -162.5776 -1.3284 12.2402 -7.9713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.02398769 Eh

Energy Value Units
HF -1467.0239877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4555 -0.2727 0.1926 7.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5442 -151.6818 -162.1098 -0.8832 11.7706 -7.6601

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