GENERAL INFO

Title: /3 3_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474539
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BN6O2
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: -927.940602729 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7522 -3.5826 5.0492 14.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1138 -136.0665 -114.9437 -5.0169 16.3591 -4.2291

JOB |

Energies

Energy Value Units
SCF Done: -927.940602729 Eh
Zero-point correction 0.216846 Eh
Thermal correction to Energy 0.235038 Eh
Thermal correction to Enthalpy 0.235982 Eh
Thermal correction to Gibbs Free Energy 0.168820 Eh
Sum of electronic and zero-point Energies -927.723757 Eh
Sum of electronic and thermal Energies -927.705565 Eh
Sum of electronic and thermal Enthalpies -927.704620 Eh
Sum of electronic and thermal Free Energies -927.771783 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7522 -3.5826 5.0492 14.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1138 -136.0665 -114.9437 -5.0169 16.3591 -4.2291

JOB |

Energies

Energy Value Units
SCF Done: -928.964897410 Eh

Energy Value Units
HF -928.9648974 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9865 -3.7177 5.1554 14.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4282 -137.9681 -115.9778 -5.1217 16.5905 -4.7095

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