GENERAL INFO

Title: /34 34_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474643
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BNO4
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: -962.473101136 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 6.9744 -4.1924 8.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7604 -115.0760 -123.3754 4.7635 -7.3375 -0.5797

JOB |

Energies

Energy Value Units
SCF Done: -962.473101136 Eh
Zero-point correction 0.322113 Eh
Thermal correction to Energy 0.342943 Eh
Thermal correction to Enthalpy 0.343887 Eh
Thermal correction to Gibbs Free Energy 0.269306 Eh
Sum of electronic and zero-point Energies -962.150988 Eh
Sum of electronic and thermal Energies -962.130158 Eh
Sum of electronic and thermal Enthalpies -962.129214 Eh
Sum of electronic and thermal Free Energies -962.203795 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 6.9744 -4.1924 8.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7604 -115.0760 -123.3754 4.7635 -7.3375 -0.5797

JOB |

Energies

Energy Value Units
SCF Done: -963.532783133 Eh

Energy Value Units
HF -963.5327831 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0470 6.9418 -4.1697 8.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3726 -116.4199 -124.4571 5.2256 -7.6740 -0.9445

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