GENERAL INFO

Title: pyribencarb_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423799
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: -1548.43195250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 1.7614 -0.1618 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3157 -147.9086 -154.3608 -11.7222 7.0047 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195250 Eh
Zero-point correction 0.357047 Eh
Thermal correction to Energy 0.381939 Eh
Thermal correction to Enthalpy 0.382883 Eh
Thermal correction to Gibbs Free Energy 0.298831 Eh
Sum of electronic and zero-point Energies -1548.074905 Eh
Sum of electronic and thermal Energies -1548.050014 Eh
Sum of electronic and thermal Enthalpies -1548.049070 Eh
Sum of electronic and thermal Free Energies -1548.133122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 1.7614 -0.1618 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3157 -147.9086 -154.3608 -11.7222 7.0047 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195250 Eh

Energy Value Units
HF -1548.4319525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 1.7614 -0.1618 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3157 -147.9086 -154.3608 -11.7222 7.0047 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -1548.43195250 Eh

Energy Value Units
HF -1548.4319525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 1.7614 -0.1618 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3157 -147.9086 -154.3608 -11.7222 7.0047 6.6608

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1548.51281200 Eh

Energy Value Units
HF -1548.512812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 1.7654 -0.2490 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4218 -147.4806 -153.7731 -11.2504 6.8846 6.7488

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