GENERAL INFO

Title: /81 81_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475748
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.312818242 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1440 2.4412 1.9193 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3982 -99.8459 -97.6895 13.1135 -3.7204 -4.5857

JOB |

Energies

Energy Value Units
SCF Done: -826.312818242 Eh
Zero-point correction 0.287590 Eh
Thermal correction to Energy 0.308339 Eh
Thermal correction to Enthalpy 0.309283 Eh
Thermal correction to Gibbs Free Energy 0.235775 Eh
Sum of electronic and zero-point Energies -826.025229 Eh
Sum of electronic and thermal Energies -826.004480 Eh
Sum of electronic and thermal Enthalpies -826.003535 Eh
Sum of electronic and thermal Free Energies -826.077043 Eh

Spin

S^2

S**2 before annihilation = 0.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1440 2.4412 1.9193 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3982 -99.8459 -97.6895 13.1134 -3.7204 -4.5857

JOB |

Energies

Energy Value Units
SCF Done: -827.234955044 Eh

Energy Value Units
HF -827.234955 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 2.2849 1.8001 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2301 -101.0935 -98.4525 12.8949 -3.7142 -4.7343

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