GENERAL INFO

Title: /85 85_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475831
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN4O
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: -631.649339271 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9016 -0.4455 0.9678 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6345 -83.9093 -83.2179 1.1355 -3.2975 7.9883

JOB |

Energies

Energy Value Units
SCF Done: -631.649339271 Eh
Zero-point correction 0.229918 Eh
Thermal correction to Energy 0.244017 Eh
Thermal correction to Enthalpy 0.244961 Eh
Thermal correction to Gibbs Free Energy 0.188382 Eh
Sum of electronic and zero-point Energies -631.419422 Eh
Sum of electronic and thermal Energies -631.405322 Eh
Sum of electronic and thermal Enthalpies -631.404378 Eh
Sum of electronic and thermal Free Energies -631.460957 Eh

Spin

S^2

S**2 before annihilation = 0.7758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9016 -0.4455 0.9678 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6345 -83.9093 -83.2179 1.1355 -3.2975 7.9883

JOB |

Energies

Energy Value Units
SCF Done: -632.342911343 Eh

Energy Value Units
HF -632.3429113 Eh

Spin

S^2

S**2 before annihilation = 0.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9568 -0.5661 0.9252 4.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7885 -84.9468 -84.3467 1.0978 -3.5263 8.2766

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