GENERAL INFO

Title: /GeomOpt_PBEPBE M10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322057
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C18H33P
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: -1041.63946994 Eh

Energy Value Units
HF -1041.6394699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -0.0284 1.2305 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8303 -129.5295 -135.0009 0.2532 0.2748 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -1046.11469578 Eh

Energy Value Units
HF -1046.1146958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 0.0042 1.1876 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1605 -128.0584 -133.5397 0.2186 0.3618 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -1046.11469578 Eh

Energy Value Units
HF -1046.1146958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 0.0042 1.1876 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1605 -128.0584 -133.5397 0.2186 0.3618 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -1046.12546893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -0.0068 1.1746 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2680 -128.4188 -133.9518 0.2527 0.4476 -0.0743

JOB |

Energies

Energy Value Units
SCF Done: -1046.12546893 Eh
Zero-point correction 0.468285 Eh
Thermal correction to Energy 0.488292 Eh
Thermal correction to Enthalpy 0.489236 Eh
Thermal correction to Gibbs Free Energy 0.420321 Eh
Sum of electronic and zero-point Energies -1045.657184 Eh
Sum of electronic and thermal Energies -1045.637177 Eh
Sum of electronic and thermal Enthalpies -1045.636233 Eh
Sum of electronic and thermal Free Energies -1045.705148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -0.0068 1.1746 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2680 -128.4188 -133.9518 0.2527 0.4476 -0.0743

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