GENERAL INFO

Title: /141 141_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477063
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H20BN2O2
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: -1019.74322283 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6247 2.7048 1.4230 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5297 -130.6420 -141.0628 2.1416 -4.8861 1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1019.74322283 Eh
Zero-point correction 0.354826 Eh
Thermal correction to Energy 0.376467 Eh
Thermal correction to Enthalpy 0.377411 Eh
Thermal correction to Gibbs Free Energy 0.300306 Eh
Sum of electronic and zero-point Energies -1019.388397 Eh
Sum of electronic and thermal Energies -1019.366756 Eh
Sum of electronic and thermal Enthalpies -1019.365812 Eh
Sum of electronic and thermal Free Energies -1019.442917 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6247 2.7048 1.4230 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5297 -130.6420 -141.0628 2.1416 -4.8861 1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1020.84276632 Eh

Energy Value Units
HF -1020.8427663 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7779 2.7288 1.2320 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8977 -131.5364 -141.8057 2.8981 -5.0643 1.9180

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