GENERAL INFO

Title: /88 88_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475902
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BN3O2
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: -693.219705271 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8293 -3.1440 -2.5324 10.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2856 -84.9196 -87.4001 9.9227 -0.4328 2.4437

JOB |

Energies

Energy Value Units
SCF Done: -693.219705271 Eh
Zero-point correction 0.295179 Eh
Thermal correction to Energy 0.311011 Eh
Thermal correction to Enthalpy 0.311955 Eh
Thermal correction to Gibbs Free Energy 0.251760 Eh
Sum of electronic and zero-point Energies -692.924526 Eh
Sum of electronic and thermal Energies -692.908694 Eh
Sum of electronic and thermal Enthalpies -692.907750 Eh
Sum of electronic and thermal Free Energies -692.967945 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8293 -3.1440 -2.5324 10.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2856 -84.9196 -87.4001 9.9227 -0.4328 2.4437

JOB |

Energies

Energy Value Units
SCF Done: -693.986026154 Eh

Energy Value Units
HF -693.9860262 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9737 -3.1576 -2.3509 10.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2235 -85.7116 -88.3547 10.0658 -0.8131 2.5865

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