GENERAL INFO

Title: /141 141_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477069
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H22BN2O4
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: -1209.32316387 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9939 -1.6332 2.4066 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2718 -141.7549 -163.9547 0.3650 -10.6866 -5.6848

JOB |

Energies

Energy Value Units
SCF Done: -1209.32316387 Eh
Zero-point correction 0.391172 Eh
Thermal correction to Energy 0.417161 Eh
Thermal correction to Enthalpy 0.418105 Eh
Thermal correction to Gibbs Free Energy 0.331839 Eh
Sum of electronic and zero-point Energies -1208.931992 Eh
Sum of electronic and thermal Energies -1208.906003 Eh
Sum of electronic and thermal Enthalpies -1208.905059 Eh
Sum of electronic and thermal Free Energies -1208.991325 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9939 -1.6332 2.4066 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2718 -141.7550 -163.9547 0.3650 -10.6866 -5.6848

JOB |

Energies

Energy Value Units
SCF Done: -1210.63982725 Eh

Energy Value Units
HF -1210.6398273 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0393 -1.5189 2.0805 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7083 -142.3981 -165.0260 0.1158 -10.3915 -5.8557

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