GENERAL INFO

Title: /110 110_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476385
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H33BN3O5
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: -1764.55238128 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1855 -6.0763 -1.0036 6.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3597 -225.3991 -238.6243 0.5814 -9.5276 0.1284

JOB |

Energies

Energy Value Units
SCF Done: -1764.55238128 Eh
Zero-point correction 0.596643 Eh
Thermal correction to Energy 0.633805 Eh
Thermal correction to Enthalpy 0.634749 Eh
Thermal correction to Gibbs Free Energy 0.522302 Eh
Sum of electronic and zero-point Energies -1763.955738 Eh
Sum of electronic and thermal Energies -1763.918576 Eh
Sum of electronic and thermal Enthalpies -1763.917632 Eh
Sum of electronic and thermal Free Energies -1764.030079 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1855 -6.0763 -1.0036 6.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3596 -225.3991 -238.6243 0.5814 -9.5276 0.1283

JOB |

Energies

Energy Value Units
SCF Done: -1766.45738434 Eh

Energy Value Units
HF -1766.4573843 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1335 -6.0590 -0.7859 6.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2684 -226.1013 -239.4561 0.9183 -9.9330 -0.1055

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