GENERAL INFO

Title: bicyclopyrone_CONF586_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377654
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: -1466.92680751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6526 -0.0512 0.0154 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0521 -149.6437 -165.1192 -2.8032 11.6856 -7.4209

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680751 Eh
Zero-point correction 0.372935 Eh
Thermal correction to Energy 0.398198 Eh
Thermal correction to Enthalpy 0.399142 Eh
Thermal correction to Gibbs Free Energy 0.315726 Eh
Sum of electronic and zero-point Energies -1466.553873 Eh
Sum of electronic and thermal Energies -1466.528610 Eh
Sum of electronic and thermal Enthalpies -1466.527665 Eh
Sum of electronic and thermal Free Energies -1466.611081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6526 -0.0512 0.0154 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0521 -149.6437 -165.1192 -2.8032 11.6856 -7.4209

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680751 Eh

Energy Value Units
HF -1466.9268075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6526 -0.0512 0.0154 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0521 -149.6437 -165.1192 -2.8032 11.6856 -7.4209

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680751 Eh

Energy Value Units
HF -1466.9268075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6526 -0.0512 0.0154 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0521 -149.6437 -165.1192 -2.8032 11.6856 -7.4209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.02375649 Eh

Energy Value Units
HF -1467.0237565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4628 -0.0965 0.0392 7.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8411 -149.5601 -164.5644 -2.3432 11.2645 -7.0954

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