GENERAL INFO

Title: /111 111_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476409
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H26BN2O2
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: -1366.01681390 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 -5.0109 -1.5404 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1102 -169.3659 -192.8573 19.5215 -5.5621 5.0312

JOB |

Energies

Energy Value Units
SCF Done: -1366.01681390 Eh
Zero-point correction 0.480807 Eh
Thermal correction to Energy 0.508936 Eh
Thermal correction to Enthalpy 0.509880 Eh
Thermal correction to Gibbs Free Energy 0.416612 Eh
Sum of electronic and zero-point Energies -1365.536006 Eh
Sum of electronic and thermal Energies -1365.507878 Eh
Sum of electronic and thermal Enthalpies -1365.506934 Eh
Sum of electronic and thermal Free Energies -1365.600202 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 -5.0109 -1.5404 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1102 -169.3659 -192.8573 19.5216 -5.5621 5.0312

JOB |

Energies

Energy Value Units
SCF Done: -1367.47174273 Eh

Energy Value Units
HF -1367.4717427 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -4.9879 -1.3740 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3865 -170.5815 -193.6884 20.1750 -6.2157 5.1311

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