GENERAL INFO

Title: /59 59_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475227
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.681151299 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5080 -1.6058 3.3388 4.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7806 -76.1921 -81.4803 0.8344 0.0293 2.3335

JOB |

Energies

Energy Value Units
SCF Done: -636.681151299 Eh
Zero-point correction 0.247979 Eh
Thermal correction to Energy 0.264678 Eh
Thermal correction to Enthalpy 0.265622 Eh
Thermal correction to Gibbs Free Energy 0.202489 Eh
Sum of electronic and zero-point Energies -636.433172 Eh
Sum of electronic and thermal Energies -636.416473 Eh
Sum of electronic and thermal Enthalpies -636.415529 Eh
Sum of electronic and thermal Free Energies -636.478662 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5080 -1.6058 3.3388 4.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7806 -76.1921 -81.4803 0.8344 0.0293 2.3335

JOB |

Energies

Energy Value Units
SCF Done: -637.382464674 Eh

Energy Value Units
HF -637.3824647 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4059 -1.4533 3.3498 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6655 -76.9413 -82.4110 0.9238 0.4551 2.3662

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