GENERAL INFO

Title: metyltetraprole_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423948
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
-1.0831 -0.6535 1.6980 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -1673.75047031 Eh
Zero-point correction 0.343097 Eh
Thermal correction to Energy 0.367016 Eh
Thermal correction to Enthalpy 0.367961 Eh
Thermal correction to Gibbs Free Energy 0.287433 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 -1673.463038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0831 -0.6535 1.6980 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665

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
-1.0831 -0.6535 1.6980 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665

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
-1.0831 -0.6535 1.6980 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.84220911 Eh

Energy Value Units
HF -1673.8422091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 -0.6945 1.5788 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0561 -168.0391 -168.4532 2.7157 -2.8713 -0.0718

Report data Creative Commons License
This HTML file Creative Commons License