GENERAL INFO

Title: pencycuron_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397284
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: -1381.93706282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 -1.8458 2.1630 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4038 -139.9996 -141.6462 -4.3800 -3.0203 -1.3499

JOB |

Energies

Energy Value Units
SCF Done: -1381.93706282 Eh
Zero-point correction 0.365333 Eh
Thermal correction to Energy 0.385831 Eh
Thermal correction to Enthalpy 0.386775 Eh
Thermal correction to Gibbs Free Energy 0.312139 Eh
Sum of electronic and zero-point Energies -1381.571730 Eh
Sum of electronic and thermal Energies -1381.551232 Eh
Sum of electronic and thermal Enthalpies -1381.550288 Eh
Sum of electronic and thermal Free Energies -1381.624924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 -1.8458 2.1630 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4038 -139.9996 -141.6462 -4.3800 -3.0203 -1.3499

JOB |

Energies

Energy Value Units
SCF Done: -1381.93706282 Eh

Energy Value Units
HF -1381.9370628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 -1.8458 2.1630 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4038 -139.9996 -141.6462 -4.3800 -3.0203 -1.3499

JOB |

Energies

Energy Value Units
SCF Done: -1381.93706282 Eh

Energy Value Units
HF -1381.9370628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 -1.8458 2.1630 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4038 -139.9996 -141.6462 -4.3800 -3.0203 -1.3499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.00429477 Eh

Energy Value Units
HF -1382.0042948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4911 -1.8649 2.1184 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0540 -140.0839 -141.3928 -4.2542 -2.9053 -1.3241

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