GENERAL INFO

Title: /80 80_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475728
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O4
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: -903.617271446 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3702 -3.1970 -2.3446 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7927 -104.7888 -115.1479 -2.8729 -3.7156 -4.9755

JOB |

Energies

Energy Value Units
SCF Done: -903.617271446 Eh
Zero-point correction 0.323588 Eh
Thermal correction to Energy 0.343453 Eh
Thermal correction to Enthalpy 0.344397 Eh
Thermal correction to Gibbs Free Energy 0.271275 Eh
Sum of electronic and zero-point Energies -903.293683 Eh
Sum of electronic and thermal Energies -903.273818 Eh
Sum of electronic and thermal Enthalpies -903.272874 Eh
Sum of electronic and thermal Free Energies -903.345997 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3702 -3.1970 -2.3446 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7927 -104.7888 -115.1479 -2.8729 -3.7156 -4.9755

JOB |

Energies

Energy Value Units
SCF Done: -904.617728308 Eh

Energy Value Units
HF -904.6177283 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3587 -3.0526 -2.4120 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0269 -106.1490 -115.9589 -2.5713 -3.5494 -4.8344

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