GENERAL INFO

Title: /137 137_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476971
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: -596.210852425 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0119 1.0712 0.3543 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1601 -78.5466 -79.5793 7.7631 0.0636 -2.6550

JOB |

Energies

Energy Value Units
SCF Done: -596.210852425 Eh
Zero-point correction 0.200064 Eh
Thermal correction to Energy 0.212704 Eh
Thermal correction to Enthalpy 0.213648 Eh
Thermal correction to Gibbs Free Energy 0.159242 Eh
Sum of electronic and zero-point Energies -596.010788 Eh
Sum of electronic and thermal Energies -595.998148 Eh
Sum of electronic and thermal Enthalpies -595.997204 Eh
Sum of electronic and thermal Free Energies -596.051610 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0119 1.0712 0.3543 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1602 -78.5466 -79.5793 7.7631 0.0636 -2.6550

JOB |

Energies

Energy Value Units
SCF Done: -596.869522780 Eh

Energy Value Units
HF -596.8695228 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0543 0.8314 0.3501 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6567 -78.5240 -80.2527 7.2532 0.0675 -2.5411

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