GENERAL INFO

Title: bicyclopyrone_CONF1476_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377657
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: -1466.92680748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6519 -0.0504 0.0164 7.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0548 -149.6398 -165.1250 2.8040 -11.6841 -7.4171

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680748 Eh
Zero-point correction 0.372936 Eh
Thermal correction to Energy 0.398199 Eh
Thermal correction to Enthalpy 0.399144 Eh
Thermal correction to Gibbs Free Energy 0.315726 Eh
Sum of electronic and zero-point Energies -1466.553872 Eh
Sum of electronic and thermal Energies -1466.528608 Eh
Sum of electronic and thermal Enthalpies -1466.527664 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
7.6519 -0.0504 0.0164 7.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0548 -149.6398 -165.1250 2.8040 -11.6841 -7.4171

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680748 Eh

Energy Value Units
HF -1466.9268075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6519 -0.0504 0.0164 7.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0548 -149.6398 -165.1250 2.8040 -11.6841 -7.4171

JOB |

Energies

Energy Value Units
SCF Done: -1466.92680748 Eh

Energy Value Units
HF -1466.9268075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6519 -0.0504 0.0164 7.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0548 -149.6398 -165.1250 2.8040 -11.6841 -7.4171

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1467.02375554 Eh

Energy Value Units
HF -1467.0237555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4622 -0.0957 0.0402 7.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8435 -149.5563 -164.5700 2.3441 -11.2630 -7.0918

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