GENERAL INFO

Title: metyltetrapole_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233673
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN6O2
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: -1673.75047031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 -0.6553 1.6973 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1558 -168.6621 -168.8112 2.8539 -3.0979 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047031 Eh
Zero-point correction 0.343098 Eh
Thermal correction to Energy 0.367018 Eh
Thermal correction to Enthalpy 0.367962 Eh
Thermal correction to Gibbs Free Energy 0.287426 Eh
Sum of electronic and zero-point Energies -1673.407372 Eh
Sum of electronic and thermal Energies -1673.383452 Eh
Sum of electronic and thermal Enthalpies -1673.382508 Eh
Sum of electronic and thermal Free Energies -1673.463044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0808 -0.6553 1.6973 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1558 -168.6621 -168.8112 2.8539 -3.0979 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047031 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0808 -0.6553 1.6973 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1558 -168.6621 -168.8113 2.8539 -3.0979 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047031 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0808 -0.6553 1.6973 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1558 -168.6621 -168.8113 2.8539 -3.0979 -0.0642

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.84221009 Eh

Energy Value Units
HF -1673.8422101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -0.6961 1.5781 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0518 -168.0346 -168.4558 2.7158 -2.8814 -0.0695

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