GENERAL INFO

Title: pencycuron_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397286
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: -1381.93844274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5920 1.3809 2.1009 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8702 -157.7077 -142.2740 5.9607 0.6943 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1381.93844274 Eh
Zero-point correction 0.365195 Eh
Thermal correction to Energy 0.385840 Eh
Thermal correction to Enthalpy 0.386784 Eh
Thermal correction to Gibbs Free Energy 0.311380 Eh
Sum of electronic and zero-point Energies -1381.573248 Eh
Sum of electronic and thermal Energies -1381.552603 Eh
Sum of electronic and thermal Enthalpies -1381.551659 Eh
Sum of electronic and thermal Free Energies -1381.627062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5920 1.3809 2.1009 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8702 -157.7077 -142.2740 5.9607 0.6943 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1381.93844274 Eh

Energy Value Units
HF -1381.9384427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5920 1.3809 2.1009 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8702 -157.7077 -142.2740 5.9607 0.6943 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1381.93844274 Eh

Energy Value Units
HF -1381.9384427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5920 1.3809 2.1009 3.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8702 -157.7077 -142.2740 5.9607 0.6943 0.7342

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.00568347 Eh

Energy Value Units
HF -1382.0056835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6160 1.3566 2.0486 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9351 -157.3626 -142.0146 5.8583 0.6604 0.6238

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