GENERAL INFO

Title: mepanipyrim_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396317
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: -705.744598269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 0.2941 0.0003 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0889 -87.9840 -104.9244 -0.7475 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -705.744598269 Eh
Zero-point correction 0.238401 Eh
Thermal correction to Energy 0.254225 Eh
Thermal correction to Enthalpy 0.255169 Eh
Thermal correction to Gibbs Free Energy 0.191801 Eh
Sum of electronic and zero-point Energies -705.506197 Eh
Sum of electronic and thermal Energies -705.490374 Eh
Sum of electronic and thermal Enthalpies -705.489430 Eh
Sum of electronic and thermal Free Energies -705.552798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 0.2941 0.0003 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0889 -87.9840 -104.9244 -0.7475 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -705.744598269 Eh

Energy Value Units
HF -705.7445983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 0.2941 0.0003 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0888 -87.9840 -104.9244 -0.7475 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -705.744598269 Eh

Energy Value Units
HF -705.7445983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 0.2941 0.0003 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0888 -87.9840 -104.9244 -0.7475 0.0008 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -705.795309408 Eh

Energy Value Units
HF -705.7953094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5802 0.2611 0.0003 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6384 -88.1262 -104.4767 -0.8503 0.0008 0.0000

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