GENERAL INFO

Title: metyltetrapole_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233675
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: -1673.75047028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 0.6519 1.7000 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1658 -168.6797 -168.8021 2.8611 3.1050 0.0706

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Energies

Energy Value Units
SCF Done: -1673.75047028 Eh
Zero-point correction 0.343097 Eh
Thermal correction to Energy 0.367016 Eh
Thermal correction to Enthalpy 0.367960 Eh
Thermal correction to Gibbs Free Energy 0.287437 Eh
Sum of electronic and zero-point Energies -1673.407373 Eh
Sum of electronic and thermal Energies -1673.383454 Eh
Sum of electronic and thermal Enthalpies -1673.382510 Eh
Sum of electronic and thermal Free Energies -1673.463033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 0.6519 1.7000 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1658 -168.6797 -168.8021 2.8611 3.1050 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047028 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 0.6519 1.7000 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1658 -168.6797 -168.8021 2.8611 3.1050 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047028 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 0.6519 1.7000 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1658 -168.6797 -168.8021 2.8611 3.1050 0.0706

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.84220886 Eh

Energy Value Units
HF -1673.8422089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 0.6928 1.5806 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0619 -168.0511 -168.4470 2.7226 2.8883 0.0757

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