GENERAL INFO

Title: /73 73_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475583
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H25B2N4O
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: -1157.99086295 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 1.2965 6.1108 6.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1100 -148.2493 -155.2458 5.5665 -12.2077 -3.2533

JOB |

Energies

Energy Value Units
SCF Done: -1157.99086295 Eh
Zero-point correction 0.438939 Eh
Thermal correction to Energy 0.464353 Eh
Thermal correction to Enthalpy 0.465297 Eh
Thermal correction to Gibbs Free Energy 0.382217 Eh
Sum of electronic and zero-point Energies -1157.551924 Eh
Sum of electronic and thermal Energies -1157.526510 Eh
Sum of electronic and thermal Enthalpies -1157.525566 Eh
Sum of electronic and thermal Free Energies -1157.608646 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 1.2965 6.1108 6.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1099 -148.2493 -155.2458 5.5665 -12.2077 -3.2533

JOB |

Energies

Energy Value Units
SCF Done: -1159.22662547 Eh

Energy Value Units
HF -1159.2266255 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 1.4014 5.9708 6.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9777 -150.2975 -156.3827 5.8618 -11.7601 -3.4736

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