GENERAL INFO

Title: isoflucypram_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424085
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: -1736.26113756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -1.9896 5.1412 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1422 -164.6099 -159.2203 12.8156 -16.2702 4.7339

JOB |

Energies

Energy Value Units
SCF Done: -1736.26113756 Eh
Zero-point correction 0.376848 Eh
Thermal correction to Energy 0.403539 Eh
Thermal correction to Enthalpy 0.404483 Eh
Thermal correction to Gibbs Free Energy 0.316628 Eh
Sum of electronic and zero-point Energies -1735.884290 Eh
Sum of electronic and thermal Energies -1735.857599 Eh
Sum of electronic and thermal Enthalpies -1735.856655 Eh
Sum of electronic and thermal Free Energies -1735.944509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -1.9896 5.1412 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1422 -164.6099 -159.2203 12.8156 -16.2703 4.7339

JOB |

Energies

Energy Value Units
SCF Done: -1736.26113756 Eh

Energy Value Units
HF -1736.2611376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -1.9896 5.1412 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1422 -164.6099 -159.2203 12.8156 -16.2702 4.7339

JOB |

Energies

Energy Value Units
SCF Done: -1736.26113756 Eh

Energy Value Units
HF -1736.2611376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -1.9896 5.1412 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1422 -164.6099 -159.2203 12.8156 -16.2702 4.7339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.35098997 Eh

Energy Value Units
HF -1736.35099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 -1.9167 4.9685 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1359 -164.1063 -158.7132 12.5617 -15.8063 4.6161

Report data Creative Commons License
This HTML file Creative Commons License