GENERAL INFO

Title: /77 77_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475642
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H34B3N6O4
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: -1485.16819077 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3655 -3.8520 0.6688 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6224 -179.2498 -194.5079 -8.4445 -5.0700 -3.8004

JOB |

Energies

Energy Value Units
SCF Done: -1485.16819077 Eh
Zero-point correction 0.552747 Eh
Thermal correction to Energy 0.586530 Eh
Thermal correction to Enthalpy 0.587474 Eh
Thermal correction to Gibbs Free Energy 0.488264 Eh
Sum of electronic and zero-point Energies -1484.615444 Eh
Sum of electronic and thermal Energies -1484.581661 Eh
Sum of electronic and thermal Enthalpies -1484.580717 Eh
Sum of electronic and thermal Free Energies -1484.679927 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3655 -3.8520 0.6688 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6224 -179.2498 -194.5079 -8.4445 -5.0700 -3.8004

JOB |

Energies

Energy Value Units
SCF Done: -1486.77994753 Eh

Energy Value Units
HF -1486.7799475 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4556 -3.8373 0.5309 6.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5662 -180.2222 -196.1430 -8.3810 -4.9135 -4.0781

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