GENERAL INFO

Title: prodiamine_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378780
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H17F3N4O4
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: -1325.29508887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9105 -2.5350 -0.2780 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714

JOB |

Energies

Energy Value Units
SCF Done: -1325.29508887 Eh
Zero-point correction 0.312688 Eh
Thermal correction to Energy 0.336650 Eh
Thermal correction to Enthalpy 0.337595 Eh
Thermal correction to Gibbs Free Energy 0.258158 Eh
Sum of electronic and zero-point Energies -1324.982401 Eh
Sum of electronic and thermal Energies -1324.958438 Eh
Sum of electronic and thermal Enthalpies -1324.957494 Eh
Sum of electronic and thermal Free Energies -1325.036931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9105 -2.5350 -0.2780 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714

JOB |

Energies

Energy Value Units
SCF Done: -1325.29508887 Eh

Energy Value Units
HF -1325.2950889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9105 -2.5350 -0.2780 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714

JOB |

Energies

Energy Value Units
SCF Done: -1325.29508887 Eh

Energy Value Units
HF -1325.2950889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9105 -2.5350 -0.2780 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5730 -156.4124 -145.4042 -5.5103 -1.2924 -8.8714

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.38391242 Eh

Energy Value Units
HF -1325.3839124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 -2.5201 -0.2911 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6995 -155.2472 -144.5150 -5.3019 -1.2886 -8.6650

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