GENERAL INFO

Title: /18 18_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474274
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BN4O3
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: -1163.87927039 Eh

Spin

S^2

S**2 before annihilation = 0.7874

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7882 -0.6400 3.3208 5.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8691 -129.3895 -148.1798 7.1783 9.7990 -1.6632

JOB |

Energies

Energy Value Units
SCF Done: -1163.87927039 Eh
Zero-point correction 0.325433 Eh
Thermal correction to Energy 0.346852 Eh
Thermal correction to Enthalpy 0.347796 Eh
Thermal correction to Gibbs Free Energy 0.273527 Eh
Sum of electronic and zero-point Energies -1163.553837 Eh
Sum of electronic and thermal Energies -1163.532418 Eh
Sum of electronic and thermal Enthalpies -1163.531474 Eh
Sum of electronic and thermal Free Energies -1163.605743 Eh

Spin

S^2

S**2 before annihilation = 0.7874

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7882 -0.6400 3.3208 5.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8691 -129.3895 -148.1798 7.1783 9.7990 -1.6633

JOB |

Energies

Energy Value Units
SCF Done: -1165.13982394 Eh

Energy Value Units
HF -1165.1398239 Eh

Spin

S^2

S**2 before annihilation = 0.7862

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6735 -0.5652 3.3079 4.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8230 -129.1847 -149.3842 7.8701 9.8883 -1.6964

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