GENERAL INFO

Title: /BDE Boc-Valinol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474038
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21NO3
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -673.788840187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 -1.1969 -5.0644 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5676 -87.4680 -89.4257 4.8396 6.7890 -6.7436

JOB |

Energies

Energy Value Units
SCF Done: -673.788840187 Eh
Zero-point correction 0.307813 Eh
Thermal correction to Energy 0.325076 Eh
Thermal correction to Enthalpy 0.326020 Eh
Thermal correction to Gibbs Free Energy 0.263588 Eh
Sum of electronic and zero-point Energies -673.481027 Eh
Sum of electronic and thermal Energies -673.463764 Eh
Sum of electronic and thermal Enthalpies -673.462820 Eh
Sum of electronic and thermal Free Energies -673.525252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 -1.1969 -5.0644 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5676 -87.4680 -89.4256 4.8396 6.7890 -6.7436

JOB |

Energies

Energy Value Units
SCF Done: -673.954082800 Eh

Energy Value Units
HF -673.9540828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0424 -1.1115 -4.8704 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1266 -87.5253 -89.5891 4.7746 6.7393 -6.3788

JOB |

Energies

Energy Value Units
SCF Done: -674.108055324 Eh

Energy Value Units
HF -674.1080553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1401 -1.1439 -4.9573 5.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9597 -87.8093 -89.7040 4.8460 6.8155 -6.2781

JOB |

Energies

Energy Value Units
SCF Done: -673.645305730 Eh

Energy Value Units
HF -673.6453057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -1.1231 -4.9061 5.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9274 -87.4391 -89.3614 4.8917 6.9135 -6.1510

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