GENERAL INFO

Title: /87 87_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475893
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BNO4
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: -732.915794606 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1910 -2.0136 -6.7761 10.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3829 -91.0423 -88.7549 4.5178 1.3874 -2.8277

JOB |

Energies

Energy Value Units
SCF Done: -732.915794606 Eh
Zero-point correction 0.270367 Eh
Thermal correction to Energy 0.286372 Eh
Thermal correction to Enthalpy 0.287316 Eh
Thermal correction to Gibbs Free Energy 0.226403 Eh
Sum of electronic and zero-point Energies -732.645427 Eh
Sum of electronic and thermal Energies -732.629422 Eh
Sum of electronic and thermal Enthalpies -732.628478 Eh
Sum of electronic and thermal Free Energies -732.689391 Eh

Spin

S^2

S**2 before annihilation = 0.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1910 -2.0136 -6.7761 10.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3829 -91.0423 -88.7549 4.5178 1.3874 -2.8277

JOB |

Energies

Energy Value Units
SCF Done: -733.733579538 Eh

Energy Value Units
HF -733.7335795 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3367 -1.8186 -6.5227 10.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5277 -91.9049 -89.1636 4.6255 1.0304 -2.7651

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