GENERAL INFO

Title: /42 42_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474853
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO4
Calculation type: Geometry optimization Minimum
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: -848.371239441 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6425 1.5597 -1.3020 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9491 -103.4916 -109.3117 -0.3493 -2.7799 -3.0214

JOB |

Energies

Energy Value Units
SCF Done: -848.371239441 Eh
Zero-point correction 0.305288 Eh
Thermal correction to Energy 0.326177 Eh
Thermal correction to Enthalpy 0.327121 Eh
Thermal correction to Gibbs Free Energy 0.253392 Eh
Sum of electronic and zero-point Energies -848.065951 Eh
Sum of electronic and thermal Energies -848.045063 Eh
Sum of electronic and thermal Enthalpies -848.044118 Eh
Sum of electronic and thermal Free Energies -848.117848 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6425 1.5597 -1.3020 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9491 -103.4916 -109.3117 -0.3493 -2.7799 -3.0214

JOB |

Energies

Energy Value Units
SCF Done: -849.312303504 Eh

Energy Value Units
HF -849.3123035 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 1.4739 -1.2332 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7913 -104.1759 -110.6778 -0.1510 -2.1562 -3.1050

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