GENERAL INFO

Title: /3rd_Condensation 2TS_HAT_3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H78BN4O9
Calculation type: Geometry optimization TS
Method(s): UM06 UM062X UPBE1PBE - Grimme-D3(BJ)
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: -2605.07412645 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3232 5.2085 9.5427 18.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0064 -329.1772 -368.9025 17.9421 -4.6829 11.9174

JOB |

Energies

Energy Value Units
SCF Done: -2605.07412645 Eh
Zero-point correction 1.181153 Eh
Thermal correction to Energy 1.246055 Eh
Thermal correction to Enthalpy 1.246999 Eh
Thermal correction to Gibbs Free Energy 1.079272 Eh
Sum of electronic and zero-point Energies -2603.892974 Eh
Sum of electronic and thermal Energies -2603.828071 Eh
Sum of electronic and thermal Enthalpies -2603.827127 Eh
Sum of electronic and thermal Free Energies -2603.994854 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3232 5.2085 9.5427 18.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0064 -329.1772 -368.9025 17.9421 -4.6830 11.9174

JOB |

Energies

Energy Value Units
SCF Done: -2605.69086102 Eh

Energy Value Units
HF -2605.690861 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1812 5.1441 9.3563 18.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6972 -331.5060 -369.5453 17.5893 -4.6070 11.4051

JOB |

Energies

Energy Value Units
SCF Done: -2606.35589974 Eh

Energy Value Units
HF -2606.3558997 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6224 5.4653 9.6129 19.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9596 -330.6387 -369.5983 18.7983 -4.3561 11.6851

JOB |

Energies

Energy Value Units
SCF Done: -2604.55356774 Eh

Energy Value Units
HF -2604.5535677 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7073 5.0297 9.2644 18.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2500 -332.0800 -368.9022 16.4107 -4.8356 11.0579

Report data Creative Commons License
This HTML file Creative Commons License