GENERAL INFO

Title: bicyclopyrone_CONF540_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377655
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: -1466.92758142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9852 1.0457 0.3844 7.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2902 -155.2345 -162.0027 -2.3038 -12.5022 -6.9658

JOB |

Energies

Energy Value Units
SCF Done: -1466.92758142 Eh
Zero-point correction 0.373547 Eh
Thermal correction to Energy 0.398539 Eh
Thermal correction to Enthalpy 0.399483 Eh
Thermal correction to Gibbs Free Energy 0.317401 Eh
Sum of electronic and zero-point Energies -1466.554034 Eh
Sum of electronic and thermal Energies -1466.529043 Eh
Sum of electronic and thermal Enthalpies -1466.528099 Eh
Sum of electronic and thermal Free Energies -1466.610181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9852 1.0457 0.3844 7.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2902 -155.2345 -162.0027 -2.3038 -12.5022 -6.9658

JOB |

Energies

Energy Value Units
SCF Done: -1466.92758142 Eh

Energy Value Units
HF -1466.9275814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9852 1.0457 0.3844 7.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2902 -155.2345 -162.0027 -2.3038 -12.5022 -6.9658

JOB |

Energies

Energy Value Units
SCF Done: -1466.92758142 Eh

Energy Value Units
HF -1466.9275814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9852 1.0457 0.3844 7.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2902 -155.2345 -162.0027 -2.3038 -12.5022 -6.9658

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.02437100 Eh

Energy Value Units
HF -1467.024371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8327 0.9455 0.3824 6.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1984 -155.0649 -161.4553 -2.5855 -11.9732 -6.6898

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