GENERAL INFO

Title: /25 25_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C14H17BNO4
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: -923.184182195 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7974 1.1045 1.2128 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2027 -112.3017 -125.1885 0.3322 12.7469 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -923.184182195 Eh
Zero-point correction 0.292191 Eh
Thermal correction to Energy 0.312105 Eh
Thermal correction to Enthalpy 0.313050 Eh
Thermal correction to Gibbs Free Energy 0.239840 Eh
Sum of electronic and zero-point Energies -922.891991 Eh
Sum of electronic and thermal Energies -922.872077 Eh
Sum of electronic and thermal Enthalpies -922.871133 Eh
Sum of electronic and thermal Free Energies -922.944342 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7974 1.1045 1.2128 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2027 -112.3017 -125.1885 0.3322 12.7469 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -924.203419515 Eh

Energy Value Units
HF -924.2034195 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7968 1.0567 1.2577 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7988 -113.5043 -126.4427 0.2403 13.2873 -0.3783

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