GENERAL INFO

Title: /102 102_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476213
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O4
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: -979.742302547 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 -1.6609 -0.8008 7.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8789 -112.5136 -129.9402 -15.0283 1.3374 -3.5617

JOB |

Energies

Energy Value Units
SCF Done: -979.742302547 Eh
Zero-point correction 0.330392 Eh
Thermal correction to Energy 0.352125 Eh
Thermal correction to Enthalpy 0.353069 Eh
Thermal correction to Gibbs Free Energy 0.278002 Eh
Sum of electronic and zero-point Energies -979.411910 Eh
Sum of electronic and thermal Energies -979.390177 Eh
Sum of electronic and thermal Enthalpies -979.389233 Eh
Sum of electronic and thermal Free Energies -979.464300 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 -1.6609 -0.8008 7.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8789 -112.5136 -129.9402 -15.0282 1.3374 -3.5617

JOB |

Energies

Energy Value Units
SCF Done: -980.819347142 Eh

Energy Value Units
HF -980.8193471 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9615 -1.5683 -0.6766 7.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0155 -113.0608 -130.7673 -14.8769 1.2128 -3.6193

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