GENERAL INFO

Title: /28 28_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474487
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H20BN2O4
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: -1208.17542049 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3102 -0.0809 5.1190 6.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6764 -154.6116 -158.5245 18.0102 8.8946 -1.6972

JOB |

Energies

Energy Value Units
SCF Done: -1208.17542049 Eh
Zero-point correction 0.374927 Eh
Thermal correction to Energy 0.399471 Eh
Thermal correction to Enthalpy 0.400415 Eh
Thermal correction to Gibbs Free Energy 0.317887 Eh
Sum of electronic and zero-point Energies -1207.800494 Eh
Sum of electronic and thermal Energies -1207.775950 Eh
Sum of electronic and thermal Enthalpies -1207.775005 Eh
Sum of electronic and thermal Free Energies -1207.857534 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3102 -0.0808 5.1190 6.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6764 -154.6116 -158.5245 18.0102 8.8947 -1.6972

JOB |

Energies

Energy Value Units
SCF Done: -1209.48792662 Eh

Energy Value Units
HF -1209.4879266 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2848 -0.1963 4.9098 6.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7143 -155.4212 -159.5465 18.1576 8.5795 -1.7699

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