GENERAL INFO

Title: /106 106_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476299
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H30BN2O4
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: -1366.43066678 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7868 -6.5958 -2.0189 6.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9325 -180.5701 -183.6868 -9.1473 -0.9353 -4.1142

JOB |

Energies

Energy Value Units
SCF Done: -1366.43066678 Eh
Zero-point correction 0.504105 Eh
Thermal correction to Energy 0.534788 Eh
Thermal correction to Enthalpy 0.535732 Eh
Thermal correction to Gibbs Free Energy 0.436566 Eh
Sum of electronic and zero-point Energies -1365.926562 Eh
Sum of electronic and thermal Energies -1365.895879 Eh
Sum of electronic and thermal Enthalpies -1365.894934 Eh
Sum of electronic and thermal Free Energies -1365.994101 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7868 -6.5958 -2.0189 6.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9325 -180.5702 -183.6868 -9.1474 -0.9353 -4.1142

JOB |

Energies

Energy Value Units
SCF Done: -1367.91340306 Eh

Energy Value Units
HF -1367.9134031 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 -6.7461 -1.9642 7.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0622 -182.7936 -184.5831 -9.4573 -1.4116 -4.0681

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