GENERAL INFO

Title: /119 119_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476583
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H28BN3O4P
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -1266.28590724 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0727 0.2915 0.7330 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1140 -129.8159 -130.6186 -3.0182 -5.2897 1.3607

JOB |

Energies

Energy Value Units
SCF Done: -1266.28590724 Eh
Zero-point correction 0.403657 Eh
Thermal correction to Energy 0.431067 Eh
Thermal correction to Enthalpy 0.432012 Eh
Thermal correction to Gibbs Free Energy 0.343546 Eh
Sum of electronic and zero-point Energies -1265.882250 Eh
Sum of electronic and thermal Energies -1265.854840 Eh
Sum of electronic and thermal Enthalpies -1265.853896 Eh
Sum of electronic and thermal Free Energies -1265.942361 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0727 0.2915 0.7330 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1140 -129.8158 -130.6186 -3.0182 -5.2897 1.3607

JOB |

Energies

Energy Value Units
SCF Done: -1267.45098628 Eh

Energy Value Units
HF -1267.4509863 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1141 0.3395 0.7350 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4480 -131.8508 -131.5153 -3.0464 -5.4702 1.3372

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