GENERAL INFO

Title: /136 136_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476960
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN2O4
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: -827.459297925 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.3696 -2.0434 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4186 -91.9323 -115.7755 -0.0068 -0.0077 -3.7149

JOB |

Energies

Energy Value Units
SCF Done: -827.459297925 Eh
Zero-point correction 0.305750 Eh
Thermal correction to Energy 0.325609 Eh
Thermal correction to Enthalpy 0.326554 Eh
Thermal correction to Gibbs Free Energy 0.254918 Eh
Sum of electronic and zero-point Energies -827.153548 Eh
Sum of electronic and thermal Energies -827.133688 Eh
Sum of electronic and thermal Enthalpies -827.132744 Eh
Sum of electronic and thermal Free Energies -827.204380 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.3696 -2.0434 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4187 -91.9323 -115.7755 -0.0068 -0.0077 -3.7149

JOB |

Energies

Energy Value Units
SCF Done: -828.379137366 Eh

Energy Value Units
HF -828.3791374 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.2421 -1.8113 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3935 -92.1161 -116.4814 -0.0052 -0.0079 -4.0655

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