GENERAL INFO

Title: /2ndCondensation 2TS_HAT_2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474010
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H58BN3O6
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: -1931.69442851 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 -3.7192 -4.6132 6.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2517 -215.5606 -231.9820 9.2128 -15.4192 -8.5820

JOB |

Energies

Energy Value Units
SCF Done: -1931.69442851 Eh
Zero-point correction 0.883492 Eh
Thermal correction to Energy 0.930949 Eh
Thermal correction to Enthalpy 0.931893 Eh
Thermal correction to Gibbs Free Energy 0.802221 Eh
Sum of electronic and zero-point Energies -1930.810936 Eh
Sum of electronic and thermal Energies -1930.763480 Eh
Sum of electronic and thermal Enthalpies -1930.762536 Eh
Sum of electronic and thermal Free Energies -1930.892208 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 -3.7192 -4.6132 6.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2517 -215.5606 -231.9820 9.2128 -15.4192 -8.5820

JOB |

Energies

Energy Value Units
SCF Done: -1932.14610275 Eh

Energy Value Units
HF -1932.1461027 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 2.3746 2.0172 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5578 -216.6803 -234.2405 -9.6891 4.9920 18.8203

JOB |

Energies

Energy Value Units
SCF Done: -1932.65968484 Eh

Energy Value Units
HF -1932.6596848 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5693 2.2861 1.9942 3.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2817 -216.9030 -234.2820 -10.1438 5.1143 19.4956

JOB |

Energies

Energy Value Units
SCF Done: -1931.19274696 Eh

Energy Value Units
HF -1931.192747 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5497 2.1725 2.0500 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2859 -217.0327 -233.4557 -10.1648 5.1856 19.5010

Report data Creative Commons License
This HTML file Creative Commons License