GENERAL INFO

Title: /73 73_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475584
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: -1157.98031681 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0832 -1.6705 4.4835 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0575 -136.6812 -159.4809 1.0608 6.5072 1.2446

JOB |

Energies

Energy Value Units
SCF Done: -1157.98031681 Eh
Zero-point correction 0.437158 Eh
Thermal correction to Energy 0.464223 Eh
Thermal correction to Enthalpy 0.465167 Eh
Thermal correction to Gibbs Free Energy 0.375368 Eh
Sum of electronic and zero-point Energies -1157.543159 Eh
Sum of electronic and thermal Energies -1157.516094 Eh
Sum of electronic and thermal Enthalpies -1157.515150 Eh
Sum of electronic and thermal Free Energies -1157.604948 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0832 -1.6705 4.4835 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0576 -136.6812 -159.4809 1.0608 6.5072 1.2446

JOB |

Energies

Energy Value Units
SCF Done: -1159.22355695 Eh

Energy Value Units
HF -1159.223557 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 -1.7181 4.2621 4.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3506 -139.0282 -160.6209 1.2993 6.2504 1.0178

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