GENERAL INFO

Title: /1 1_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474072
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BN6O
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: -931.318376445 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7676 -8.4215 -5.4060 14.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2557 -135.5217 -127.1264 -12.2843 -14.0343 12.6939

JOB |

Energies

Energy Value Units
SCF Done: -931.318376445 Eh
Zero-point correction 0.265138 Eh
Thermal correction to Energy 0.285033 Eh
Thermal correction to Enthalpy 0.285977 Eh
Thermal correction to Gibbs Free Energy 0.214783 Eh
Sum of electronic and zero-point Energies -931.053239 Eh
Sum of electronic and thermal Energies -931.033343 Eh
Sum of electronic and thermal Enthalpies -931.032399 Eh
Sum of electronic and thermal Free Energies -931.103593 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7676 -8.4215 -5.4060 14.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2557 -135.5217 -127.1264 -12.2843 -14.0343 12.6939

JOB |

Energies

Energy Value Units
SCF Done: -932.338248624 Eh

Energy Value Units
HF -932.3382486 Eh

Spin

S^2

S**2 before annihilation = 0.7672

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9203 -8.6743 -5.6391 15.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0575 -137.3389 -128.2301 -12.8855 -14.6905 13.3685

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