GENERAL INFO

Title: /108 108_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476342
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H26BN2O6
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: -1552.41162731 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 -6.3471 -0.0746 6.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7085 -171.6949 -205.1836 -5.3406 -17.5771 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -1552.41162731 Eh
Zero-point correction 0.483102 Eh
Thermal correction to Energy 0.514646 Eh
Thermal correction to Enthalpy 0.515591 Eh
Thermal correction to Gibbs Free Energy 0.418579 Eh
Sum of electronic and zero-point Energies -1551.928525 Eh
Sum of electronic and thermal Energies -1551.896981 Eh
Sum of electronic and thermal Enthalpies -1551.896037 Eh
Sum of electronic and thermal Free Energies -1551.993048 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 -6.3471 -0.0746 6.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7085 -171.6949 -205.1836 -5.3406 -17.5771 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -1554.10100958 Eh

Energy Value Units
HF -1554.1010096 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6978 -6.3845 -0.0177 6.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9006 -173.5819 -207.1766 -5.2125 -18.0316 -0.1726

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