GENERAL INFO

Title: /68 68_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475444
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C40H61BFN2O4
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: -2094.06945044 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3665 4.5410 -4.1752 6.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3776 -281.0145 -290.8993 -5.5396 -0.6532 7.5709

JOB |

Energies

Energy Value Units
SCF Done: -2094.06945044 Eh
Zero-point correction 0.954921 Eh
Thermal correction to Energy 1.006753 Eh
Thermal correction to Enthalpy 1.007697 Eh
Thermal correction to Gibbs Free Energy 0.874414 Eh
Sum of electronic and zero-point Energies -2093.114530 Eh
Sum of electronic and thermal Energies -2093.062697 Eh
Sum of electronic and thermal Enthalpies -2093.061753 Eh
Sum of electronic and thermal Free Energies -2093.195036 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3665 4.5410 -4.1751 6.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3774 -281.0144 -290.8992 -5.5396 -0.6532 7.5709

JOB |

Energies

Energy Value Units
SCF Done: -2096.32741312 Eh

Energy Value Units
HF -2096.3274131 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 4.6496 -4.1453 6.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4300 -283.8384 -292.9275 -5.4816 -0.7577 7.8719

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