GENERAL INFO

Title: flumorph_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399605
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.33202581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 1.8427 -2.4505 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0822 -152.4561 -158.9506 -4.4931 -5.2548 3.1951

JOB |

Energies

Energy Value Units
SCF Done: -1269.33202581 Eh
Zero-point correction 0.396281 Eh
Thermal correction to Energy 0.420639 Eh
Thermal correction to Enthalpy 0.421583 Eh
Thermal correction to Gibbs Free Energy 0.341368 Eh
Sum of electronic and zero-point Energies -1268.935745 Eh
Sum of electronic and thermal Energies -1268.911387 Eh
Sum of electronic and thermal Enthalpies -1268.910443 Eh
Sum of electronic and thermal Free Energies -1268.990658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 1.8427 -2.4505 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0822 -152.4561 -158.9506 -4.4931 -5.2548 3.1951

JOB |

Energies

Energy Value Units
SCF Done: -1269.33202581 Eh

Energy Value Units
HF -1269.3320258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 1.8427 -2.4505 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0822 -152.4561 -158.9506 -4.4931 -5.2548 3.1951

JOB |

Energies

Energy Value Units
SCF Done: -1269.33202581 Eh

Energy Value Units
HF -1269.3320258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 1.8427 -2.4505 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0822 -152.4561 -158.9506 -4.4931 -5.2548 3.1951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.42090266 Eh

Energy Value Units
HF -1269.4209027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8785 1.8970 -2.4085 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0581 -152.3177 -158.6755 -4.5859 -4.9279 3.5670

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