GENERAL INFO

Title: pyribencarb_CONF133_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423800
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.43096133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 -0.8260 2.2653 2.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096133 Eh
Zero-point correction 0.357003 Eh
Thermal correction to Energy 0.381982 Eh
Thermal correction to Enthalpy 0.382926 Eh
Thermal correction to Gibbs Free Energy 0.296443 Eh
Sum of electronic and zero-point Energies -1548.073958 Eh
Sum of electronic and thermal Energies -1548.048979 Eh
Sum of electronic and thermal Enthalpies -1548.048035 Eh
Sum of electronic and thermal Free Energies -1548.134519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 -0.8260 2.2653 2.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9214 -153.5645 -147.0229 0.6752 6.1947 -3.3686

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096133 Eh

Energy Value Units
HF -1548.4309613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 -0.8260 2.2653 2.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096133 Eh

Energy Value Units
HF -1548.4309613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 -0.8260 2.2653 2.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1548.51174083 Eh

Energy Value Units
HF -1548.5117408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 -0.7689 2.1793 2.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5274 -153.4438 -146.7318 0.2493 5.7528 -3.1843

Report data Creative Commons License
This HTML file Creative Commons License