GENERAL INFO

Title: /57 57_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475185
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H44BN2O2
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: -1491.08143540 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8558 0.6260 -4.8463 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2788 -207.8627 -229.6750 2.4138 -7.5888 2.1582

JOB |

Energies

Energy Value Units
SCF Done: -1491.08143540 Eh
Zero-point correction 0.694491 Eh
Thermal correction to Energy 0.734305 Eh
Thermal correction to Enthalpy 0.735249 Eh
Thermal correction to Gibbs Free Energy 0.619572 Eh
Sum of electronic and zero-point Energies -1490.386945 Eh
Sum of electronic and thermal Energies -1490.347131 Eh
Sum of electronic and thermal Enthalpies -1490.346187 Eh
Sum of electronic and thermal Free Energies -1490.461864 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8558 0.6260 -4.8463 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2789 -207.8627 -229.6750 2.4138 -7.5888 2.1582

JOB |

Energies

Energy Value Units
SCF Done: -1492.67843270 Eh

Energy Value Units
HF -1492.6784327 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9498 0.5294 -4.8819 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2714 -209.4446 -231.7157 2.6789 -8.3065 2.2112

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