GENERAL INFO

Title: /3rd_Condensation A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H26BNO4
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: -1005.43241776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7117 -3.4124 -0.4602 6.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5943 -126.9202 -132.9019 2.9686 -2.1012 4.5424

JOB |

Energies

Energy Value Units
SCF Done: -1005.43241776 Eh
Zero-point correction 0.409206 Eh
Thermal correction to Energy 0.432823 Eh
Thermal correction to Enthalpy 0.433767 Eh
Thermal correction to Gibbs Free Energy 0.355656 Eh
Sum of electronic and zero-point Energies -1005.023212 Eh
Sum of electronic and thermal Energies -1004.999595 Eh
Sum of electronic and thermal Enthalpies -1004.998651 Eh
Sum of electronic and thermal Free Energies -1005.076761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7117 -3.4124 -0.4602 6.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5943 -126.9202 -132.9019 2.9686 -2.1012 4.5424

JOB |

Energies

Energy Value Units
SCF Done: -1005.67034939 Eh

Energy Value Units
HF -1005.6703494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6337 -3.3382 -0.4771 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3134 -127.2855 -133.1885 2.6333 -2.1106 4.6308

JOB |

Energies

Energy Value Units
SCF Done: -1005.93279709 Eh

Energy Value Units
HF -1005.9327971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5945 -3.4573 -0.4641 6.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9556 -126.8852 -133.4994 2.6261 -2.2286 5.0843

JOB |

Energies

Energy Value Units
SCF Done: -1005.21644178 Eh

Energy Value Units
HF -1005.2164418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6386 -3.4575 -0.4717 6.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3995 -126.3620 -132.8082 2.5117 -2.2936 5.2464

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