GENERAL INFO

Title: metyltetrapole_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233676
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: -1673.75047032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 0.6539 1.6986 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1579 -168.6688 -168.8075 -2.8549 -3.0996 0.0599

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047032 Eh
Zero-point correction 0.343100 Eh
Thermal correction to Energy 0.367018 Eh
Thermal correction to Enthalpy 0.367963 Eh
Thermal correction to Gibbs Free Energy 0.287433 Eh
Sum of electronic and zero-point Energies -1673.407371 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 -1673.463037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 0.6539 1.6986 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1579 -168.6688 -168.8075 -2.8549 -3.0996 0.0599

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047032 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 0.6539 1.6986 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1579 -168.6688 -168.8075 -2.8549 -3.0996 0.0599

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047032 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 0.6539 1.6986 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1579 -168.6688 -168.8075 -2.8549 -3.0996 0.0599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.84220967 Eh

Energy Value Units
HF -1673.8422097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 0.6948 1.5793 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0539 -168.0408 -168.4522 -2.7167 -2.8830 0.0653

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