GENERAL INFO

Title: /92 92_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476012
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: -696.018059439 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 -2.5826 -5.1810 5.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6785 -86.7738 -89.2646 -3.1323 2.8167 -9.2832

JOB |

Energies

Energy Value Units
SCF Done: -696.018059439 Eh
Zero-point correction 0.279946 Eh
Thermal correction to Energy 0.298568 Eh
Thermal correction to Enthalpy 0.299512 Eh
Thermal correction to Gibbs Free Energy 0.230618 Eh
Sum of electronic and zero-point Energies -695.738114 Eh
Sum of electronic and thermal Energies -695.719492 Eh
Sum of electronic and thermal Enthalpies -695.718548 Eh
Sum of electronic and thermal Free Energies -695.787442 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 -2.5826 -5.1810 5.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6785 -86.7738 -89.2646 -3.1323 2.8167 -9.2832

JOB |

Energies

Energy Value Units
SCF Done: -696.803800484 Eh

Energy Value Units
HF -696.8038005 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2190 -2.5989 -4.9617 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9431 -88.4454 -89.7783 -3.3182 2.7550 -9.3185

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