GENERAL INFO

Title: /128 128_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.863656159 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5366 -3.2459 1.4527 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5220 -62.1063 -56.7668 0.7425 2.8031 -3.0947

JOB |

Energies

Energy Value Units
SCF Done: -444.863656159 Eh
Zero-point correction 0.179593 Eh
Thermal correction to Energy 0.190470 Eh
Thermal correction to Enthalpy 0.191414 Eh
Thermal correction to Gibbs Free Energy 0.142355 Eh
Sum of electronic and zero-point Energies -444.684063 Eh
Sum of electronic and thermal Energies -444.673186 Eh
Sum of electronic and thermal Enthalpies -444.672242 Eh
Sum of electronic and thermal Free Energies -444.721301 Eh

Spin

S^2

S**2 before annihilation = 0.7832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5366 -3.2459 1.4527 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5220 -62.1063 -56.7668 0.7425 2.8031 -3.0947

JOB |

Energies

Energy Value Units
SCF Done: -445.356002082 Eh

Energy Value Units
HF -445.3560021 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4944 -3.0518 1.3004 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5594 -62.3383 -57.2336 0.9664 2.8353 -2.9832

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