GENERAL INFO

Title: /91 91_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BNO4
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: -578.226542754 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 1.3671 -4.9436 5.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2685 -64.2773 -76.0108 3.0000 -8.9105 -7.6427

JOB |

Energies

Energy Value Units
SCF Done: -578.226542754 Eh
Zero-point correction 0.193916 Eh
Thermal correction to Energy 0.208700 Eh
Thermal correction to Enthalpy 0.209644 Eh
Thermal correction to Gibbs Free Energy 0.150838 Eh
Sum of electronic and zero-point Energies -578.032627 Eh
Sum of electronic and thermal Energies -578.017843 Eh
Sum of electronic and thermal Enthalpies -578.016899 Eh
Sum of electronic and thermal Free Energies -578.075705 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 1.3671 -4.9436 5.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2685 -64.2773 -76.0108 3.0000 -8.9105 -7.6427

JOB |

Energies

Energy Value Units
SCF Done: -578.887943923 Eh

Energy Value Units
HF -578.8879439 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4208 1.2789 -4.6924 5.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2938 -65.3682 -76.4138 3.4012 -9.0450 -7.3460

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