GENERAL INFO

Title: /126 126_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476747
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BF2N2O2
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: -835.080442421 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3991 1.9585 -0.9096 4.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5069 -89.1909 -95.1067 0.3608 7.4693 4.8963

JOB |

Energies

Energy Value Units
SCF Done: -835.080442421 Eh
Zero-point correction 0.236369 Eh
Thermal correction to Energy 0.253666 Eh
Thermal correction to Enthalpy 0.254610 Eh
Thermal correction to Gibbs Free Energy 0.189909 Eh
Sum of electronic and zero-point Energies -834.844073 Eh
Sum of electronic and thermal Energies -834.826777 Eh
Sum of electronic and thermal Enthalpies -834.825833 Eh
Sum of electronic and thermal Free Energies -834.890534 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3991 1.9585 -0.9096 4.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5069 -89.1909 -95.1067 0.3608 7.4693 4.8963

JOB |

Energies

Energy Value Units
SCF Done: -836.021519875 Eh

Energy Value Units
HF -836.0215199 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4796 1.8353 -0.8978 4.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8493 -89.8763 -96.0259 -0.2024 7.5258 4.9913

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