GENERAL INFO

Title: prodiamine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378779
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: -1325.29730540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 -2.4207 0.2995 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546

JOB |

Energies

Energy Value Units
SCF Done: -1325.29730540 Eh
Zero-point correction 0.313480 Eh
Thermal correction to Energy 0.336990 Eh
Thermal correction to Enthalpy 0.337934 Eh
Thermal correction to Gibbs Free Energy 0.260179 Eh
Sum of electronic and zero-point Energies -1324.983826 Eh
Sum of electronic and thermal Energies -1324.960315 Eh
Sum of electronic and thermal Enthalpies -1324.959371 Eh
Sum of electronic and thermal Free Energies -1325.037127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 -2.4207 0.2995 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546

JOB |

Energies

Energy Value Units
SCF Done: -1325.29730540 Eh

Energy Value Units
HF -1325.2973054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 -2.4207 0.2995 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546

JOB |

Energies

Energy Value Units
SCF Done: -1325.29730540 Eh

Energy Value Units
HF -1325.2973054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 -2.4207 0.2995 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5648 -160.4448 -142.9057 -3.7070 0.2603 -4.5546

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.38588137 Eh

Energy Value Units
HF -1325.3858814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9410 -2.3993 0.2955 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6912 -159.1730 -142.0387 -3.5445 0.1983 -4.4650

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