GENERAL INFO

Title: /44 44_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474895
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BN3O4
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: -994.582889833 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1440 8.1085 1.0058 8.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4753 -114.9580 -120.7211 -6.5135 -11.8303 2.7877

JOB |

Energies

Energy Value Units
SCF Done: -994.582889833 Eh
Zero-point correction 0.300814 Eh
Thermal correction to Energy 0.320891 Eh
Thermal correction to Enthalpy 0.321835 Eh
Thermal correction to Gibbs Free Energy 0.250111 Eh
Sum of electronic and zero-point Energies -994.282076 Eh
Sum of electronic and thermal Energies -994.261999 Eh
Sum of electronic and thermal Enthalpies -994.261055 Eh
Sum of electronic and thermal Free Energies -994.332779 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1440 8.1085 1.0058 8.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4754 -114.9580 -120.7211 -6.5134 -11.8303 2.7877

JOB |

Energies

Energy Value Units
SCF Done: -995.680516989 Eh

Energy Value Units
HF -995.680517 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0537 8.0819 1.0401 8.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1388 -116.0104 -122.0459 -7.1468 -11.8339 3.1698

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