GENERAL INFO

Title: /2 2_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474331
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H11BN5O
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: -836.761512962 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7245 -4.3583 -2.9147 12.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5874 -117.3608 -113.6853 15.6354 10.8816 3.4920

JOB |

Energies

Energy Value Units
SCF Done: -836.761512962 Eh
Zero-point correction 0.223037 Eh
Thermal correction to Energy 0.240434 Eh
Thermal correction to Enthalpy 0.241378 Eh
Thermal correction to Gibbs Free Energy 0.175433 Eh
Sum of electronic and zero-point Energies -836.538476 Eh
Sum of electronic and thermal Energies -836.521079 Eh
Sum of electronic and thermal Enthalpies -836.520135 Eh
Sum of electronic and thermal Free Energies -836.586080 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7245 -4.3583 -2.9147 12.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5874 -117.3608 -113.6853 15.6354 10.8816 3.4920

JOB |

Energies

Energy Value Units
SCF Done: -837.679699400 Eh

Energy Value Units
HF -837.6796994 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2543 -4.5042 -2.8975 13.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6225 -118.2848 -114.9536 16.1753 11.0507 3.5285

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