GENERAL INFO

Title: /10 10_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474075
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16B2N3O4
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: -980.697059050 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1234 -1.3226 -0.8664 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8135 -122.5021 -115.8076 -10.6764 2.8136 6.4220

JOB |

Energies

Energy Value Units
SCF Done: -980.697059050 Eh
Zero-point correction 0.283098 Eh
Thermal correction to Energy 0.303718 Eh
Thermal correction to Enthalpy 0.304662 Eh
Thermal correction to Gibbs Free Energy 0.230982 Eh
Sum of electronic and zero-point Energies -980.413961 Eh
Sum of electronic and thermal Energies -980.393341 Eh
Sum of electronic and thermal Enthalpies -980.392397 Eh
Sum of electronic and thermal Free Energies -980.466077 Eh

Spin

S^2

S**2 before annihilation = 0.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1234 -1.3226 -0.8664 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8136 -122.5021 -115.8076 -10.6764 2.8136 6.4220

JOB |

Energies

Energy Value Units
SCF Done: -981.780024319 Eh

Energy Value Units
HF -981.7800243 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9188 -1.2721 -0.6329 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3174 -123.5385 -116.4032 -10.4834 2.1602 6.4124

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