GENERAL INFO

Title: /1st_Condensation C1o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474008
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C23H37BNO6
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1428.98696938 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 2.0168 5.4208 5.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0032 -182.1799 -186.0423 1.5354 14.2579 -11.1933

JOB |

Energies

Energy Value Units
SCF Done: -1428.98696938 Eh
Zero-point correction 0.578258 Eh
Thermal correction to Energy 0.612674 Eh
Thermal correction to Enthalpy 0.613618 Eh
Thermal correction to Gibbs Free Energy 0.510518 Eh
Sum of electronic and zero-point Energies -1428.408711 Eh
Sum of electronic and thermal Energies -1428.374295 Eh
Sum of electronic and thermal Enthalpies -1428.373351 Eh
Sum of electronic and thermal Free Energies -1428.476452 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 2.0168 5.4208 5.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0032 -182.1799 -186.0423 1.5354 14.2579 -11.1933

JOB |

Energies

Energy Value Units
SCF Done: -1429.32540012 Eh

Energy Value Units
HF -1429.3254001 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4073 1.9642 5.3670 5.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2714 -182.8294 -186.3157 1.4249 13.7958 -10.8774

JOB |

Energies

Energy Value Units
SCF Done: -1429.68725759 Eh

Energy Value Units
HF -1429.6872576 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4742 1.8420 5.5477 6.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3452 -183.1800 -186.0539 1.9187 14.4019 -11.5773

JOB |

Energies

Energy Value Units
SCF Done: -1428.60027685 Eh

Energy Value Units
HF -1428.6002768 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 1.8447 5.4738 5.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8334 -182.3140 -185.5539 1.7432 14.2938 -11.5744

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