GENERAL INFO

Title: /GeomOpt_PBEPBE M29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322038
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C33H41Cl2NORu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2415.74346497 Eh

Energy Value Units
HF -2415.743465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2362 -0.9894 0.7869 1.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4268 -253.2376 -240.0783 -20.7607 8.2315 5.3307

JOB |

Energies

Energy Value Units
SCF Done: -2425.36381026 Eh

Energy Value Units
HF -2425.3638103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 -0.6623 -0.3128 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7389 -247.1686 -240.8280 -17.6949 6.1754 3.4899

JOB |

Energies

Energy Value Units
SCF Done: -2425.36381026 Eh

Energy Value Units
HF -2425.3638103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 -0.6623 -0.3128 0.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7389 -247.1687 -240.8281 -17.6948 6.1755 3.4898

JOB |

Energies

Energy Value Units
SCF Done: -2425.36674316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -0.7150 -0.4660 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4982 -249.2627 -242.0157 -17.0155 6.4900 3.6743

JOB |

Energies

Energy Value Units
SCF Done: -2425.36674316 Eh
Zero-point correction 0.645383 Eh
Thermal correction to Energy 0.685888 Eh
Thermal correction to Enthalpy 0.686833 Eh
Thermal correction to Gibbs Free Energy 0.573837 Eh
Sum of electronic and zero-point Energies -2424.721360 Eh
Sum of electronic and thermal Energies -2424.680855 Eh
Sum of electronic and thermal Enthalpies -2424.679911 Eh
Sum of electronic and thermal Free Energies -2424.792906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -0.7150 -0.4660 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4982 -249.2627 -242.0157 -17.0155 6.4900 3.6743

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