GENERAL INFO

Title: /85 85_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475825
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O2
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: -744.914940577 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5124 0.0725 -1.8815 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1703 -89.9594 -97.2053 7.8237 -8.5654 2.3544

JOB |

Energies

Energy Value Units
SCF Done: -744.914940577 Eh
Zero-point correction 0.242073 Eh
Thermal correction to Energy 0.257141 Eh
Thermal correction to Enthalpy 0.258085 Eh
Thermal correction to Gibbs Free Energy 0.199080 Eh
Sum of electronic and zero-point Energies -744.672868 Eh
Sum of electronic and thermal Energies -744.657800 Eh
Sum of electronic and thermal Enthalpies -744.656855 Eh
Sum of electronic and thermal Free Energies -744.715861 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5124 0.0725 -1.8815 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1703 -89.9594 -97.2053 7.8237 -8.5654 2.3544

JOB |

Energies

Energy Value Units
SCF Done: -745.735205911 Eh

Energy Value Units
HF -745.7352059 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4676 0.0474 -1.6944 6.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3322 -90.8643 -98.3169 8.1985 -8.5619 2.3915

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