GENERAL INFO

Title: metyltetrapole_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233672
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: -1673.75047030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0822 0.6532 1.6988 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1589 -168.6749 -168.8052 2.8603 3.1070 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047030 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 0.287433 Eh
Sum of electronic and zero-point Energies -1673.407374 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 -1673.463038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0822 0.6532 1.6988 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1589 -168.6749 -168.8052 2.8603 3.1070 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047030 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0822 0.6532 1.6988 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1589 -168.6749 -168.8052 2.8603 3.1070 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047030 Eh

Energy Value Units
HF -1673.7504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0822 0.6532 1.6988 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1589 -168.6749 -168.8052 2.8603 3.1070 0.0645

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.84220930 Eh

Energy Value Units
HF -1673.8422093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1056 0.6940 1.5795 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0552 -168.0466 -168.4500 2.7220 2.8902 0.0698

Report data Creative Commons License
This HTML file Creative Commons License