GENERAL INFO

Title: /106 106_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476306
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H28BN2O
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: -1063.64128818 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 -1.8357 -5.1429 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8031 -146.7255 -162.8797 2.1934 0.6745 -5.6859

JOB |

Energies

Energy Value Units
SCF Done: -1063.64128818 Eh
Zero-point correction 0.461165 Eh
Thermal correction to Energy 0.486014 Eh
Thermal correction to Enthalpy 0.486958 Eh
Thermal correction to Gibbs Free Energy 0.403518 Eh
Sum of electronic and zero-point Energies -1063.180123 Eh
Sum of electronic and thermal Energies -1063.155274 Eh
Sum of electronic and thermal Enthalpies -1063.154330 Eh
Sum of electronic and thermal Free Energies -1063.237770 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 -1.8357 -5.1429 5.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8030 -146.7255 -162.8797 2.1934 0.6745 -5.6859

JOB |

Energies

Energy Value Units
SCF Done: -1064.77322536 Eh

Energy Value Units
HF -1064.7732254 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 -1.8839 -4.9609 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7085 -148.0774 -163.4670 1.7659 0.7085 -5.6137

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