GENERAL INFO

Title: isoflucypram_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249314
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClF3N3O
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: -1736.26177748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4594 1.6403 -2.7119 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1820 -166.2109 -169.4008 -1.2556 6.5749 -8.4809

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177748 Eh
Zero-point correction 0.377070 Eh
Thermal correction to Energy 0.403561 Eh
Thermal correction to Enthalpy 0.404505 Eh
Thermal correction to Gibbs Free Energy 0.318461 Eh
Sum of electronic and zero-point Energies -1735.884708 Eh
Sum of electronic and thermal Energies -1735.858216 Eh
Sum of electronic and thermal Enthalpies -1735.857272 Eh
Sum of electronic and thermal Free Energies -1735.943317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4594 1.6403 -2.7119 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1820 -166.2109 -169.4008 -1.2557 6.5749 -8.4809

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177748 Eh

Energy Value Units
HF -1736.2617775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4594 1.6403 -2.7119 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1820 -166.2109 -169.4008 -1.2556 6.5749 -8.4809

JOB |

Energies

Energy Value Units
SCF Done: -1736.26177748 Eh

Energy Value Units
HF -1736.2617775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4594 1.6403 -2.7120 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1820 -166.2109 -169.4008 -1.2556 6.5749 -8.4809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.35135890 Eh

Energy Value Units
HF -1736.3513589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3572 1.6208 -2.6329 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6143 -165.6235 -168.7426 -1.2261 6.5623 -8.2679

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