GENERAL INFO

Title: meptyl-dinocap_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423993
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: -1261.44350100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1659 -3.3671 3.1489 7.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1560 -165.3347 -158.5224 -4.7636 5.3201 1.1113

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350100 Eh
Zero-point correction 0.406810 Eh
Thermal correction to Energy 0.433574 Eh
Thermal correction to Enthalpy 0.434518 Eh
Thermal correction to Gibbs Free Energy 0.348723 Eh
Sum of electronic and zero-point Energies -1261.036691 Eh
Sum of electronic and thermal Energies -1261.009927 Eh
Sum of electronic and thermal Enthalpies -1261.008983 Eh
Sum of electronic and thermal Free Energies -1261.094778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1659 -3.3671 3.1489 7.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1560 -165.3347 -158.5224 -4.7636 5.3202 1.1113

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350100 Eh

Energy Value Units
HF -1261.443501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1659 -3.3671 3.1489 7.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1560 -165.3347 -158.5224 -4.7636 5.3202 1.1113

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350100 Eh

Energy Value Units
HF -1261.443501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1659 -3.3671 3.1489 7.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1560 -165.3347 -158.5224 -4.7636 5.3202 1.1113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.52969818 Eh

Energy Value Units
HF -1261.5296982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0622 -3.2675 3.1205 7.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0667 -164.3959 -157.7665 -4.7953 4.8928 1.1399

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