GENERAL INFO

Title: /24 24_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474420
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H31B2N4O2
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: -1731.70234036 Eh

Spin

S^2

S**2 before annihilation = 0.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -0.2520 1.9436 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4534 -224.0908 -248.5732 -4.3178 3.4468 16.1434

JOB |

Energies

Energy Value Units
SCF Done: -1731.70234036 Eh
Zero-point correction 0.587674 Eh
Thermal correction to Energy 0.623538 Eh
Thermal correction to Enthalpy 0.624482 Eh
Thermal correction to Gibbs Free Energy 0.516101 Eh
Sum of electronic and zero-point Energies -1731.114666 Eh
Sum of electronic and thermal Energies -1731.078802 Eh
Sum of electronic and thermal Enthalpies -1731.077858 Eh
Sum of electronic and thermal Free Energies -1731.186239 Eh

Spin

S^2

S**2 before annihilation = 0.7755

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -0.2520 1.9436 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4534 -224.0908 -248.5732 -4.3178 3.4468 16.1434

JOB |

Energies

Energy Value Units
SCF Done: -1733.54465214 Eh

Energy Value Units
HF -1733.5446521 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4120 -0.2541 2.0549 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8861 -224.9807 -249.9566 -4.3845 4.0107 16.5554

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