GENERAL INFO

Title: /53 53_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475098
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O3
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: -903.365198083 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2227 3.6444 -0.5707 4.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9790 -110.9816 -114.5995 -12.9534 -0.1046 4.2487

JOB |

Energies

Energy Value Units
SCF Done: -903.365198083 Eh
Zero-point correction 0.309064 Eh
Thermal correction to Energy 0.329813 Eh
Thermal correction to Enthalpy 0.330757 Eh
Thermal correction to Gibbs Free Energy 0.255257 Eh
Sum of electronic and zero-point Energies -903.056135 Eh
Sum of electronic and thermal Energies -903.035385 Eh
Sum of electronic and thermal Enthalpies -903.034441 Eh
Sum of electronic and thermal Free Energies -903.109941 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2227 3.6444 -0.5707 4.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9790 -110.9817 -114.5995 -12.9535 -0.1046 4.2487

JOB |

Energies

Energy Value Units
SCF Done: -904.357133285 Eh

Energy Value Units
HF -904.3571333 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 3.7515 -0.3957 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3039 -112.6147 -115.4070 -12.9678 0.0118 4.4303

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