GENERAL INFO

Title: pencycuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273651
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClN2O
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: -1381.93838931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 2.2058 2.1178 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5519 -159.1319 -141.9409 -2.1018 0.7401 0.5036

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838931 Eh
Zero-point correction 0.365161 Eh
Thermal correction to Energy 0.385849 Eh
Thermal correction to Enthalpy 0.386793 Eh
Thermal correction to Gibbs Free Energy 0.311020 Eh
Sum of electronic and zero-point Energies -1381.573229 Eh
Sum of electronic and thermal Energies -1381.552541 Eh
Sum of electronic and thermal Enthalpies -1381.551596 Eh
Sum of electronic and thermal Free Energies -1381.627370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 2.2058 2.1178 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5519 -159.1319 -141.9409 -2.1018 0.7401 0.5036

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838931 Eh

Energy Value Units
HF -1381.9383893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 2.2058 2.1178 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5519 -159.1320 -141.9409 -2.1018 0.7401 0.5036

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838931 Eh

Energy Value Units
HF -1381.9383893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 2.2058 2.1178 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5519 -159.1320 -141.9409 -2.1018 0.7401 0.5036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.00566622 Eh

Energy Value Units
HF -1382.0056662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 2.1905 2.0678 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6278 -158.7545 -141.6980 -2.0173 0.6620 0.4136

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