GENERAL INFO

Title: isoflucypram_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424084
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: -1736.26333197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -0.2193 4.6845 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5880 -161.0439 -157.4108 4.9516 -16.9639 1.4112

JOB |

Energies

Energy Value Units
SCF Done: -1736.26333197 Eh
Zero-point correction 0.377078 Eh
Thermal correction to Energy 0.403658 Eh
Thermal correction to Enthalpy 0.404602 Eh
Thermal correction to Gibbs Free Energy 0.317340 Eh
Sum of electronic and zero-point Energies -1735.886254 Eh
Sum of electronic and thermal Energies -1735.859674 Eh
Sum of electronic and thermal Enthalpies -1735.858730 Eh
Sum of electronic and thermal Free Energies -1735.945992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -0.2193 4.6845 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5880 -161.0439 -157.4108 4.9516 -16.9639 1.4112

JOB |

Energies

Energy Value Units
SCF Done: -1736.26333197 Eh

Energy Value Units
HF -1736.263332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -0.2193 4.6845 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5880 -161.0439 -157.4108 4.9516 -16.9639 1.4112

JOB |

Energies

Energy Value Units
SCF Done: -1736.26333197 Eh

Energy Value Units
HF -1736.263332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -0.2193 4.6845 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5880 -161.0439 -157.4108 4.9516 -16.9639 1.4112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.35299872 Eh

Energy Value Units
HF -1736.3529987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4745 -0.2436 4.5591 4.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4627 -160.6352 -157.1385 5.1387 -16.5367 1.4824

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