GENERAL INFO

Title: pencycuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273650
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: -1381.93838938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 2.2084 2.1180 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5565 -159.1251 -141.9414 2.1326 -0.7431 0.5009

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838938 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 0.311022 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 -1381.627368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 2.2084 2.1180 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5565 -159.1251 -141.9414 2.1326 -0.7431 0.5009

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838938 Eh

Energy Value Units
HF -1381.9383894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 2.2084 2.1180 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5565 -159.1251 -141.9414 2.1326 -0.7431 0.5009

JOB |

Energies

Energy Value Units
SCF Done: -1381.93838938 Eh

Energy Value Units
HF -1381.9383894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 2.2084 2.1180 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5565 -159.1251 -141.9414 2.1326 -0.7431 0.5009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.00566613 Eh

Energy Value Units
HF -1382.0056661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9275 2.1932 2.0680 3.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6322 -158.7478 -141.6985 2.0474 -0.6647 0.4111

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