GENERAL INFO

Title: /137 137_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H12BN2O2
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: -596.205165257 Eh

Spin

S^2

S**2 before annihilation = 0.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 0.9245 -1.2740 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4387 -76.0588 -76.7980 -0.5280 -4.9171 -4.1066

JOB |

Energies

Energy Value Units
SCF Done: -596.205165257 Eh
Zero-point correction 0.197676 Eh
Thermal correction to Energy 0.211774 Eh
Thermal correction to Enthalpy 0.212718 Eh
Thermal correction to Gibbs Free Energy 0.152627 Eh
Sum of electronic and zero-point Energies -596.007489 Eh
Sum of electronic and thermal Energies -595.993391 Eh
Sum of electronic and thermal Enthalpies -595.992447 Eh
Sum of electronic and thermal Free Energies -596.052538 Eh

Spin

S^2

S**2 before annihilation = 0.7836

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9167 0.9245 -1.2740 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4386 -76.0588 -76.7980 -0.5280 -4.9171 -4.1066

JOB |

Energies

Energy Value Units
SCF Done: -596.865968408 Eh

Energy Value Units
HF -596.8659684 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9917 1.0917 -1.3205 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1821 -76.1833 -77.3254 -0.6123 -5.4724 -4.0590

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