GENERAL INFO

Title: /78 78_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475664
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O4
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: -972.543971339 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7011 2.5891 2.2914 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0193 -113.9627 -113.8711 -4.4695 -2.8048 -2.4440

JOB |

Energies

Energy Value Units
SCF Done: -972.543971339 Eh
Zero-point correction 0.283283 Eh
Thermal correction to Energy 0.302426 Eh
Thermal correction to Enthalpy 0.303370 Eh
Thermal correction to Gibbs Free Energy 0.233809 Eh
Sum of electronic and zero-point Energies -972.260689 Eh
Sum of electronic and thermal Energies -972.241546 Eh
Sum of electronic and thermal Enthalpies -972.240602 Eh
Sum of electronic and thermal Free Energies -972.310162 Eh

Spin

S^2

S**2 before annihilation = 0.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7011 2.5891 2.2914 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0192 -113.9627 -113.8711 -4.4695 -2.8048 -2.4440

JOB |

Energies

Energy Value Units
SCF Done: -973.621729043 Eh

Energy Value Units
HF -973.621729 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6186 3.0089 2.2446 6.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7575 -114.1278 -114.7241 -4.5161 -3.1149 -1.8660

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