GENERAL INFO

Title: /GeomOpt_PBEPBE M28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C23H29N
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: -942.286266775 Eh

Energy Value Units
HF -942.2862668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9308 2.0773 -0.2367 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5614 -149.2747 -138.9736 8.1912 -3.2064 4.2920

JOB |

Energies

Energy Value Units
SCF Done: -947.470930271 Eh

Energy Value Units
HF -947.4709303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8433 1.9367 -0.5986 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9581 -147.0724 -138.0624 6.9886 -2.5152 3.7035

JOB |

Energies

Energy Value Units
SCF Done: -947.470930271 Eh

Energy Value Units
HF -947.4709303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8433 1.9367 -0.5986 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9581 -147.0724 -138.0625 6.9886 -2.5152 3.7034

JOB |

Energies

Energy Value Units
SCF Done: -947.481638507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 1.3925 -0.4173 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0877 -145.1335 -140.8118 4.9973 -2.4083 3.6475

JOB |

Energies

Energy Value Units
SCF Done: -947.481638507 Eh
Zero-point correction 0.448915 Eh
Thermal correction to Energy 0.473071 Eh
Thermal correction to Enthalpy 0.474015 Eh
Thermal correction to Gibbs Free Energy 0.395842 Eh
Sum of electronic and zero-point Energies -947.032724 Eh
Sum of electronic and thermal Energies -947.008568 Eh
Sum of electronic and thermal Enthalpies -947.007623 Eh
Sum of electronic and thermal Free Energies -947.085796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 1.3925 -0.4173 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0877 -145.1335 -140.8118 4.9973 -2.4083 3.6475

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