GENERAL INFO

Title: /62 62_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475312
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BNO4
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: -924.469289421 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4012 -1.5371 -4.5746 5.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7578 -115.7074 -119.9320 10.7064 -0.4641 -3.9257

JOB |

Energies

Energy Value Units
SCF Done: -924.469289421 Eh
Zero-point correction 0.319353 Eh
Thermal correction to Energy 0.339344 Eh
Thermal correction to Enthalpy 0.340288 Eh
Thermal correction to Gibbs Free Energy 0.268613 Eh
Sum of electronic and zero-point Energies -924.149936 Eh
Sum of electronic and thermal Energies -924.129946 Eh
Sum of electronic and thermal Enthalpies -924.129002 Eh
Sum of electronic and thermal Free Energies -924.200677 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4012 -1.5371 -4.5746 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7578 -115.7074 -119.9320 10.7064 -0.4641 -3.9257

JOB |

Energies

Energy Value Units
SCF Done: -925.483979612 Eh

Energy Value Units
HF -925.4839796 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2191 -1.6482 -4.6847 5.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5347 -116.7296 -120.3470 10.4009 -0.1240 -4.3308

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