GENERAL INFO

Title: /111 111_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476413
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H26BN2O
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: -1252.75661597 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 -3.4400 -2.1376 4.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0342 -175.1357 -182.2254 12.0265 13.0682 -1.6903

JOB |

Energies

Energy Value Units
SCF Done: -1252.75661597 Eh
Zero-point correction 0.467407 Eh
Thermal correction to Energy 0.495404 Eh
Thermal correction to Enthalpy 0.496348 Eh
Thermal correction to Gibbs Free Energy 0.405183 Eh
Sum of electronic and zero-point Energies -1252.289209 Eh
Sum of electronic and thermal Energies -1252.261212 Eh
Sum of electronic and thermal Enthalpies -1252.260268 Eh
Sum of electronic and thermal Free Energies -1252.351433 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 -3.4400 -2.1376 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0343 -175.1358 -182.2254 12.0265 13.0682 -1.6903

JOB |

Energies

Energy Value Units
SCF Done: -1254.08724624 Eh

Energy Value Units
HF -1254.0872462 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -3.3590 -2.0722 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4310 -175.9522 -183.0928 11.7979 12.4178 -1.7862

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