GENERAL INFO

Title: /66 66_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475403
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O2
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: -753.263797290 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4430 -4.2473 -0.3019 7.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6412 -94.1480 -102.2633 5.9975 -9.3150 -6.4290

JOB |

Energies

Energy Value Units
SCF Done: -753.263797290 Eh
Zero-point correction 0.312674 Eh
Thermal correction to Energy 0.331373 Eh
Thermal correction to Enthalpy 0.332317 Eh
Thermal correction to Gibbs Free Energy 0.263666 Eh
Sum of electronic and zero-point Energies -752.951124 Eh
Sum of electronic and thermal Energies -752.932425 Eh
Sum of electronic and thermal Enthalpies -752.931480 Eh
Sum of electronic and thermal Free Energies -753.000131 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4430 -4.2473 -0.3019 7.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6412 -94.1480 -102.2633 5.9975 -9.3150 -6.4290

JOB |

Energies

Energy Value Units
SCF Done: -754.087625899 Eh

Energy Value Units
HF -754.0876259 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6874 -4.1631 -0.2820 7.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8875 -94.9290 -103.1667 5.9612 -9.2999 -6.5149

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