GENERAL INFO

Title: /1st_Condensation 2TS_RA-1o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474006
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C23H39BN2O4
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: 1 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: -1334.30891636 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3931 -2.3662 2.5930 15.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2803 -145.3791 -169.1258 -13.7808 -9.5604 -0.6982

JOB |

Energies

Energy Value Units
SCF Done: -1334.30891636 Eh
Zero-point correction 0.600153 Eh
Thermal correction to Energy 0.631540 Eh
Thermal correction to Enthalpy 0.632484 Eh
Thermal correction to Gibbs Free Energy 0.536509 Eh
Sum of electronic and zero-point Energies -1333.708763 Eh
Sum of electronic and thermal Energies -1333.677376 Eh
Sum of electronic and thermal Enthalpies -1333.676432 Eh
Sum of electronic and thermal Free Energies -1333.772408 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3931 -2.3662 2.5930 15.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2803 -145.3791 -169.1258 -13.7808 -9.5604 -0.6983

JOB |

Energies

Energy Value Units
SCF Done: -1334.61905577 Eh

Energy Value Units
HF -1334.6190558 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2855 -2.3267 2.5699 15.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3009 -146.2869 -169.2819 -13.7373 -9.2974 -0.5859

JOB |

Energies

Energy Value Units
SCF Done: -1334.98404849 Eh

Energy Value Units
HF -1334.9840485 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4704 -2.5230 2.5657 15.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9336 -146.0873 -169.5399 -14.0383 -9.4418 -1.0168

JOB |

Energies

Energy Value Units
SCF Done: -1333.97695808 Eh

Energy Value Units
HF -1333.9769581 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1973 -2.4077 2.6578 15.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8775 -145.0442 -168.6115 -13.8194 -9.3185 -0.8652

Report data Creative Commons License
This HTML file Creative Commons License