GENERAL INFO

Title: /24 24_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474421
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: -1731.74191004 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0501 -2.1625 3.3670 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3287 -229.2116 -244.2813 -12.7613 8.0858 4.7365

JOB |

Energies

Energy Value Units
SCF Done: -1731.74191004 Eh
Zero-point correction 0.590650 Eh
Thermal correction to Energy 0.625405 Eh
Thermal correction to Enthalpy 0.626350 Eh
Thermal correction to Gibbs Free Energy 0.520252 Eh
Sum of electronic and zero-point Energies -1731.151260 Eh
Sum of electronic and thermal Energies -1731.116505 Eh
Sum of electronic and thermal Enthalpies -1731.115560 Eh
Sum of electronic and thermal Free Energies -1731.221658 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0501 -2.1625 3.3670 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3287 -229.2117 -244.2813 -12.7613 8.0858 4.7365

JOB |

Energies

Energy Value Units
SCF Done: -1733.58107473 Eh

Energy Value Units
HF -1733.5810747 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2774 -2.2725 3.3076 4.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2594 -230.5869 -245.2373 -13.4267 8.6049 4.8342

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