GENERAL INFO

Title: /105 105_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476288
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BNO4
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: -962.442307045 Eh

Spin

S^2

S**2 before annihilation = 0.8065

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6719 3.7521 0.8301 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9352 -106.7250 -125.3408 6.7560 10.6441 -0.1377

JOB |

Energies

Energy Value Units
SCF Done: -962.442307045 Eh
Zero-point correction 0.324464 Eh
Thermal correction to Energy 0.345537 Eh
Thermal correction to Enthalpy 0.346481 Eh
Thermal correction to Gibbs Free Energy 0.273212 Eh
Sum of electronic and zero-point Energies -962.117843 Eh
Sum of electronic and thermal Energies -962.096770 Eh
Sum of electronic and thermal Enthalpies -962.095826 Eh
Sum of electronic and thermal Free Energies -962.169095 Eh

Spin

S^2

S**2 before annihilation = 0.8065

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6719 3.7521 0.8301 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9352 -106.7250 -125.3408 6.7560 10.6441 -0.1377

JOB |

Energies

Energy Value Units
SCF Done: -963.497917785 Eh

Energy Value Units
HF -963.4979178 Eh

Spin

S^2

S**2 before annihilation = 0.8046

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 4.0266 0.8487 5.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1215 -106.9509 -126.6752 6.4257 10.7789 -0.1130

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