GENERAL INFO

Title: /115 115_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476498
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H25BN3O5
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: -1264.75204881 Eh

Spin

S^2

S**2 before annihilation = 0.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 -7.2826 -3.7701 8.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7107 -173.8272 -160.5314 36.9794 5.5140 -9.8028

JOB |

Energies

Energy Value Units
SCF Done: -1264.75204881 Eh
Zero-point correction 0.424176 Eh
Thermal correction to Energy 0.451890 Eh
Thermal correction to Enthalpy 0.452834 Eh
Thermal correction to Gibbs Free Energy 0.362667 Eh
Sum of electronic and zero-point Energies -1264.327873 Eh
Sum of electronic and thermal Energies -1264.300159 Eh
Sum of electronic and thermal Enthalpies -1264.299215 Eh
Sum of electronic and thermal Free Energies -1264.389382 Eh

Spin

S^2

S**2 before annihilation = 0.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 -7.2826 -3.7701 8.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7107 -173.8272 -160.5314 36.9794 5.5140 -9.8028

JOB |

Energies

Energy Value Units
SCF Done: -1266.14360965 Eh

Energy Value Units
HF -1266.1436097 Eh

Spin

S^2

S**2 before annihilation = 0.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8771 -7.4554 -3.6424 8.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1313 -174.5474 -161.6485 37.9385 5.6978 -9.6941

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