GENERAL INFO

Title: pencycuron_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273652
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: -1381.93724113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 -1.8810 2.1658 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0784 -140.0038 -142.1142 4.3650 2.7012 -0.8183

JOB |

Energies

Energy Value Units
SCF Done: -1381.93724113 Eh
Zero-point correction 0.365295 Eh
Thermal correction to Energy 0.385815 Eh
Thermal correction to Enthalpy 0.386759 Eh
Thermal correction to Gibbs Free Energy 0.311838 Eh
Sum of electronic and zero-point Energies -1381.571947 Eh
Sum of electronic and thermal Energies -1381.551426 Eh
Sum of electronic and thermal Enthalpies -1381.550482 Eh
Sum of electronic and thermal Free Energies -1381.625403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 -1.8810 2.1658 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0784 -140.0038 -142.1142 4.3650 2.7012 -0.8183

JOB |

Energies

Energy Value Units
SCF Done: -1381.93724113 Eh

Energy Value Units
HF -1381.9372411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 -1.8810 2.1658 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0784 -140.0038 -142.1142 4.3650 2.7012 -0.8183

JOB |

Energies

Energy Value Units
SCF Done: -1381.93724113 Eh

Energy Value Units
HF -1381.9372411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 -1.8810 2.1658 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0784 -140.0038 -142.1142 4.3650 2.7012 -0.8183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.00446391 Eh

Energy Value Units
HF -1382.0044639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 -1.8993 2.1171 3.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7539 -140.1013 -141.8417 4.2439 2.6024 -0.8167

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