GENERAL INFO

Title: /28 28_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474495
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN2O
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: -905.378356933 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3512 -3.3851 -3.5802 6.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0658 -119.3301 -127.6305 -0.9619 -0.6390 9.1914

JOB |

Energies

Energy Value Units
SCF Done: -905.378356933 Eh
Zero-point correction 0.329012 Eh
Thermal correction to Energy 0.347596 Eh
Thermal correction to Enthalpy 0.348540 Eh
Thermal correction to Gibbs Free Energy 0.281055 Eh
Sum of electronic and zero-point Energies -905.049344 Eh
Sum of electronic and thermal Energies -905.030761 Eh
Sum of electronic and thermal Enthalpies -905.029817 Eh
Sum of electronic and thermal Free Energies -905.097302 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3512 -3.3851 -3.5802 6.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0658 -119.3301 -127.6305 -0.9619 -0.6390 9.1914

JOB |

Energies

Energy Value Units
SCF Done: -906.339701784 Eh

Energy Value Units
HF -906.3397018 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1507 -3.3550 -3.5402 6.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1072 -120.1049 -128.8681 -1.3632 -1.0748 8.9349

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