GENERAL INFO

Title: meptyl-dinocap_CONF1042_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423995
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

JOB |

Energies

Energy Value Units
SCF Done: -1261.43897437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -6.9043 2.0667 7.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5625 -163.9867 -166.0029 8.6341 -4.7889 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1261.43897437 Eh
Zero-point correction 0.405718 Eh
Thermal correction to Energy 0.433194 Eh
Thermal correction to Enthalpy 0.434139 Eh
Thermal correction to Gibbs Free Energy 0.343416 Eh
Sum of electronic and zero-point Energies -1261.033256 Eh
Sum of electronic and thermal Energies -1261.005780 Eh
Sum of electronic and thermal Enthalpies -1261.004836 Eh
Sum of electronic and thermal Free Energies -1261.095559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -6.9043 2.0667 7.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5625 -163.9867 -166.0029 8.6341 -4.7889 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1261.43897437 Eh

Energy Value Units
HF -1261.4389744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -6.9043 2.0667 7.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5625 -163.9867 -166.0029 8.6341 -4.7889 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1261.43897437 Eh

Energy Value Units
HF -1261.4389744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -6.9043 2.0667 7.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5625 -163.9867 -166.0029 8.6341 -4.7889 -0.0931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.52507626 Eh

Energy Value Units
HF -1261.5250763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 -6.7883 1.9476 7.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8877 -162.8253 -165.1472 8.7782 -4.3716 -0.0484

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