GENERAL INFO

Title: /76 76_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476189
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H38BN2O4
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: -1219.01692747 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 -4.1450 2.8487 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3943 -153.2147 -167.3859 -5.6743 1.9141 6.1888

JOB |

Energies

Energy Value Units
SCF Done: -1219.01692747 Eh
Zero-point correction 0.572526 Eh
Thermal correction to Energy 0.605687 Eh
Thermal correction to Enthalpy 0.606631 Eh
Thermal correction to Gibbs Free Energy 0.507315 Eh
Sum of electronic and zero-point Energies -1218.444401 Eh
Sum of electronic and thermal Energies -1218.411241 Eh
Sum of electronic and thermal Enthalpies -1218.410297 Eh
Sum of electronic and thermal Free Energies -1218.509613 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 -4.1450 2.8487 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3943 -153.2147 -167.3859 -5.6743 1.9142 6.1888

JOB |

Energies

Energy Value Units
SCF Done: -1220.35217554 Eh

Energy Value Units
HF -1220.3521755 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6091 -4.1576 2.8552 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3983 -155.0614 -168.8428 -5.3327 1.7454 5.9084

Report data Creative Commons License
This HTML file Creative Commons License