GENERAL INFO

Title: /55 55_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475145
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H38BN2O4
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: -1447.44943712 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3227 3.7935 1.9896 6.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2251 -176.2551 -210.0221 -4.2223 9.1694 -2.6437

JOB |

Energies

Energy Value Units
SCF Done: -1447.44943712 Eh
Zero-point correction 0.614181 Eh
Thermal correction to Energy 0.646420 Eh
Thermal correction to Enthalpy 0.647364 Eh
Thermal correction to Gibbs Free Energy 0.547306 Eh
Sum of electronic and zero-point Energies -1446.835256 Eh
Sum of electronic and thermal Energies -1446.803017 Eh
Sum of electronic and thermal Enthalpies -1446.802073 Eh
Sum of electronic and thermal Free Energies -1446.902131 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3227 3.7935 1.9896 6.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2251 -176.2551 -210.0221 -4.2223 9.1694 -2.6437

JOB |

Energies

Energy Value Units
SCF Done: -1449.01204659 Eh

Energy Value Units
HF -1449.0120466 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3424 3.8319 2.0829 6.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1542 -176.9762 -211.7680 -3.5937 9.0701 -3.0123

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