GENERAL INFO

Title: /94 94_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476044
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
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: -850.711704850 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7353 0.3408 5.1965 8.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0880 -110.7401 -112.3518 -4.0197 -8.3061 -0.9925

JOB |

Energies

Energy Value Units
SCF Done: -850.711704850 Eh
Zero-point correction 0.351101 Eh
Thermal correction to Energy 0.370037 Eh
Thermal correction to Enthalpy 0.370981 Eh
Thermal correction to Gibbs Free Energy 0.301959 Eh
Sum of electronic and zero-point Energies -850.360603 Eh
Sum of electronic and thermal Energies -850.341668 Eh
Sum of electronic and thermal Enthalpies -850.340724 Eh
Sum of electronic and thermal Free Energies -850.409746 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7353 0.3408 5.1965 8.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0881 -110.7401 -112.3518 -4.0197 -8.3061 -0.9925

JOB |

Energies

Energy Value Units
SCF Done: -851.652501296 Eh

Energy Value Units
HF -851.6525013 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8285 0.2608 5.1579 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1150 -112.1157 -112.7741 -4.2026 -8.1453 -0.8512

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