GENERAL INFO

Title: pyribencarb_CONF115_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423802
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.43096142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4435 -0.8217 2.2688 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096142 Eh
Zero-point correction 0.357001 Eh
Thermal correction to Energy 0.381981 Eh
Thermal correction to Enthalpy 0.382925 Eh
Thermal correction to Gibbs Free Energy 0.296435 Eh
Sum of electronic and zero-point Energies -1548.073961 Eh
Sum of electronic and thermal Energies -1548.048980 Eh
Sum of electronic and thermal Enthalpies -1548.048036 Eh
Sum of electronic and thermal Free Energies -1548.134527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4435 -0.8217 2.2688 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096142 Eh

Energy Value Units
HF -1548.4309614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4435 -0.8217 2.2688 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510

JOB |

Energies

Energy Value Units
SCF Done: -1548.43096142 Eh

Energy Value Units
HF -1548.4309614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4435 -0.8217 2.2688 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1548.51174127 Eh

Energy Value Units
HF -1548.5117413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 -0.7647 2.1827 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5027 -153.4505 -146.7318 -0.2658 -5.7517 -3.1669

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