GENERAL INFO

Title: /60 60_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475288
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H32BN2O2
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: -1103.19992907 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8221 8.6094 -0.9171 9.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9590 -153.8117 -155.0778 -12.5610 -7.0067 5.8497

JOB |

Energies

Energy Value Units
SCF Done: -1103.19992907 Eh
Zero-point correction 0.503761 Eh
Thermal correction to Energy 0.532288 Eh
Thermal correction to Enthalpy 0.533233 Eh
Thermal correction to Gibbs Free Energy 0.443219 Eh
Sum of electronic and zero-point Energies -1102.696168 Eh
Sum of electronic and thermal Energies -1102.667641 Eh
Sum of electronic and thermal Enthalpies -1102.666696 Eh
Sum of electronic and thermal Free Energies -1102.756710 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8221 8.6094 -0.9171 9.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9590 -153.8118 -155.0778 -12.5610 -7.0067 5.8497

JOB |

Energies

Energy Value Units
SCF Done: -1104.38707982 Eh

Energy Value Units
HF -1104.3870798 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0337 8.5644 -0.8671 9.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9202 -154.9386 -155.9436 -13.3292 -6.9060 5.8188

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