GENERAL INFO

Title: meptyl-dinocap_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423981
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O6
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1261.45239078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0895 -5.7295 6.4476 11.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7494 -173.4479 -156.7887 -1.4443 -0.5540 4.0480

JOB |

Energies

Energy Value Units
SCF Done: -1261.45239078 Eh
Zero-point correction 0.405296 Eh
Thermal correction to Energy 0.432090 Eh
Thermal correction to Enthalpy 0.433034 Eh
Thermal correction to Gibbs Free Energy 0.346748 Eh
Sum of electronic and zero-point Energies -1261.047095 Eh
Sum of electronic and thermal Energies -1261.020301 Eh
Sum of electronic and thermal Enthalpies -1261.019357 Eh
Sum of electronic and thermal Free Energies -1261.105642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0895 -5.7295 6.4476 11.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7494 -173.4479 -156.7887 -1.4443 -0.5540 4.0480

JOB |

Energies

Energy Value Units
SCF Done: -1261.45239078 Eh

Energy Value Units
HF -1261.4523908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0895 -5.7295 6.4476 11.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7494 -173.4479 -156.7887 -1.4443 -0.5540 4.0480

JOB |

Energies

Energy Value Units
SCF Done: -1261.45239078 Eh

Energy Value Units
HF -1261.4523908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0895 -5.7295 6.4476 11.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7494 -173.4479 -156.7887 -1.4443 -0.5540 4.0480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.53642005 Eh

Energy Value Units
HF -1261.53642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0695 -5.6414 6.4445 11.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9390 -172.5144 -156.1205 -1.4336 -0.8364 4.0998

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