GENERAL INFO

Title: /133 133_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476887
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H34BN2O4
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: -1673.42644471 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 -4.3309 0.3742 4.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3893 -225.3989 -213.9764 -5.2520 7.3820 2.9370

JOB |

Energies

Energy Value Units
SCF Done: -1673.42644471 Eh
Zero-point correction 0.604132 Eh
Thermal correction to Energy 0.640596 Eh
Thermal correction to Enthalpy 0.641540 Eh
Thermal correction to Gibbs Free Energy 0.530427 Eh
Sum of electronic and zero-point Energies -1672.822313 Eh
Sum of electronic and thermal Energies -1672.785849 Eh
Sum of electronic and thermal Enthalpies -1672.784905 Eh
Sum of electronic and thermal Free Energies -1672.896018 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 -4.3309 0.3742 4.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3892 -225.3989 -213.9764 -5.2520 7.3820 2.9370

JOB |

Energies

Energy Value Units
SCF Done: -1675.22558754 Eh

Energy Value Units
HF -1675.2255875 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6633 -4.4656 0.4369 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7463 -227.8852 -214.9331 -5.7764 7.4615 2.7453

Report data Creative Commons License
This HTML file Creative Commons License