GENERAL INFO

Title: imazapic_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N3O3
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: -933.998898293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4663 0.6472 -1.3245 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -122.9653 -122.1261 15.9747 4.2839 -6.1717

JOB |

Energies

Energy Value Units
SCF Done: -933.998898293 Eh
Zero-point correction 0.298073 Eh
Thermal correction to Energy 0.317634 Eh
Thermal correction to Enthalpy 0.318578 Eh
Thermal correction to Gibbs Free Energy 0.249576 Eh
Sum of electronic and zero-point Energies -933.700825 Eh
Sum of electronic and thermal Energies -933.681264 Eh
Sum of electronic and thermal Enthalpies -933.680320 Eh
Sum of electronic and thermal Free Energies -933.749322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4663 0.6472 -1.3245 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -122.9653 -122.1261 15.9747 4.2839 -6.1717

JOB |

Energies

Energy Value Units
SCF Done: -933.998898293 Eh

Energy Value Units
HF -933.9988983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4663 0.6472 -1.3245 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -122.9652 -122.1261 15.9747 4.2839 -6.1717

JOB |

Energies

Energy Value Units
SCF Done: -933.998898293 Eh

Energy Value Units
HF -933.9988983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4663 0.6472 -1.3245 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -122.9652 -122.1261 15.9747 4.2839 -6.1717

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.061633556 Eh

Energy Value Units
HF -934.0616336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4213 0.5780 -1.3356 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8910 -122.8122 -121.6472 15.8339 4.2291 -6.1102

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