GENERAL INFO

Title: /92 92_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476013
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BNO4
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: -696.024814153 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3914 3.6475 -3.8926 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7316 -79.7076 -95.4681 -3.0862 -5.0314 7.4919

JOB |

Energies

Energy Value Units
SCF Done: -696.024814153 Eh
Zero-point correction 0.278715 Eh
Thermal correction to Energy 0.297118 Eh
Thermal correction to Enthalpy 0.298062 Eh
Thermal correction to Gibbs Free Energy 0.230512 Eh
Sum of electronic and zero-point Energies -695.746099 Eh
Sum of electronic and thermal Energies -695.727696 Eh
Sum of electronic and thermal Enthalpies -695.726752 Eh
Sum of electronic and thermal Free Energies -695.794302 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3914 3.6475 -3.8926 5.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7316 -79.7076 -95.4681 -3.0862 -5.0314 7.4919

JOB |

Energies

Energy Value Units
SCF Done: -696.811527272 Eh

Energy Value Units
HF -696.8115273 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 3.6393 -3.7221 5.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6816 -81.4451 -95.9998 -3.2257 -5.1444 7.6577

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