GENERAL INFO

Title: mepanipyrim_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396316
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13N3
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: -705.744741519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 0.2816 -0.0001 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7542 -84.0781 -104.9177 -6.0596 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -705.744741519 Eh
Zero-point correction 0.238334 Eh
Thermal correction to Energy 0.254218 Eh
Thermal correction to Enthalpy 0.255162 Eh
Thermal correction to Gibbs Free Energy 0.191289 Eh
Sum of electronic and zero-point Energies -705.506407 Eh
Sum of electronic and thermal Energies -705.490524 Eh
Sum of electronic and thermal Enthalpies -705.489579 Eh
Sum of electronic and thermal Free Energies -705.553452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 0.2816 -0.0001 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7542 -84.0781 -104.9177 -6.0596 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -705.744741519 Eh

Energy Value Units
HF -705.7447415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 0.2816 -0.0001 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7542 -84.0781 -104.9177 -6.0596 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -705.744741519 Eh

Energy Value Units
HF -705.7447415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 0.2816 -0.0001 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7542 -84.0781 -104.9177 -6.0596 -0.0001 -0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -705.795434933 Eh

Energy Value Units
HF -705.7954349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 0.2692 -0.0001 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2570 -84.2502 -104.4733 -6.0342 -0.0001 -0.0001

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