GENERAL INFO

Title: /1st_Condensation 2TS_RA-1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C23H37BNO6
Calculation type: Geometry optimization TS
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: -1428.94333136 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2706 4.5126 2.6313 8.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9989 -172.0765 -181.9385 4.2557 -9.9147 2.0434

JOB |

Energies

Energy Value Units
SCF Done: -1428.94333136 Eh
Zero-point correction 0.574481 Eh
Thermal correction to Energy 0.609397 Eh
Thermal correction to Enthalpy 0.610341 Eh
Thermal correction to Gibbs Free Energy 0.505065 Eh
Sum of electronic and zero-point Energies -1428.368850 Eh
Sum of electronic and thermal Energies -1428.333934 Eh
Sum of electronic and thermal Enthalpies -1428.332990 Eh
Sum of electronic and thermal Free Energies -1428.438266 Eh

Spin

S^2

S**2 before annihilation = 0.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2706 4.5126 2.6313 8.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9989 -172.0765 -181.9385 4.2557 -9.9147 2.0434

JOB |

Energies

Energy Value Units
SCF Done: -1429.28265905 Eh

Energy Value Units
HF -1429.282659 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2214 4.4280 2.6180 8.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6377 -172.9761 -182.5341 4.2172 -9.2967 1.9610

JOB |

Energies

Energy Value Units
SCF Done: -1429.64205408 Eh

Energy Value Units
HF -1429.6420541 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0998 4.4472 2.7501 8.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2965 -172.9914 -182.8190 4.5910 -9.3646 1.8904

JOB |

Energies

Energy Value Units
SCF Done: -1428.56225672 Eh

Energy Value Units
HF -1428.5622567 Eh

Spin

S^2

S**2 before annihilation = 0.7843

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1995 4.4584 2.7050 8.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1671 -172.1013 -182.1958 4.4634 -9.3394 1.9905

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