GENERAL INFO

Title: /58 58_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477241
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.091794129 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 2.0658 0.7883 3.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6297 -99.3117 -98.3696 9.3233 4.1664 -0.1869

JOB |

Energies

Energy Value Units
SCF Done: -809.091794129 Eh
Zero-point correction 0.277760 Eh
Thermal correction to Energy 0.296296 Eh
Thermal correction to Enthalpy 0.297240 Eh
Thermal correction to Gibbs Free Energy 0.229328 Eh
Sum of electronic and zero-point Energies -808.814034 Eh
Sum of electronic and thermal Energies -808.795499 Eh
Sum of electronic and thermal Enthalpies -808.794554 Eh
Sum of electronic and thermal Free Energies -808.862466 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 2.0658 0.7883 3.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6297 -99.3117 -98.3696 9.3233 4.1664 -0.1869

JOB |

Energies

Energy Value Units
SCF Done: -809.989032430 Eh

Energy Value Units
HF -809.9890324 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4998 1.9930 0.6453 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1616 -100.7617 -99.4823 9.9968 4.1869 -0.3916

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