GENERAL INFO

Title: /1st_Condensation C1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474007
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: -1428.98513123 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2030 5.4306 0.3834 7.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7592 -167.3403 -190.2257 -0.7924 -11.6565 3.7117

JOB |

Energies

Energy Value Units
SCF Done: -1428.98513123 Eh
Zero-point correction 0.578078 Eh
Thermal correction to Energy 0.612523 Eh
Thermal correction to Enthalpy 0.613467 Eh
Thermal correction to Gibbs Free Energy 0.509645 Eh
Sum of electronic and zero-point Energies -1428.407053 Eh
Sum of electronic and thermal Energies -1428.372608 Eh
Sum of electronic and thermal Enthalpies -1428.371664 Eh
Sum of electronic and thermal Free Energies -1428.475486 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2030 5.4306 0.3834 7.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7592 -167.3403 -190.2257 -0.7924 -11.6565 3.7117

JOB |

Energies

Energy Value Units
SCF Done: -1429.32382509 Eh

Energy Value Units
HF -1429.3238251 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1296 5.3842 0.3303 7.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5976 -168.3530 -190.6899 -0.5585 -11.3031 3.6839

JOB |

Energies

Energy Value Units
SCF Done: -1429.68676255 Eh

Energy Value Units
HF -1429.6867626 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0584 5.3809 0.4078 7.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8303 -168.1744 -191.2114 -0.2526 -11.3892 3.4715

JOB |

Energies

Energy Value Units
SCF Done: -1428.60524355 Eh

Energy Value Units
HF -1428.6052435 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1480 5.3718 0.4064 7.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5043 -167.2178 -190.3351 -0.4170 -11.4827 3.5216

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