GENERAL INFO

Title: /115 115_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476494
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O7
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: -1454.35598368 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1093 0.4102 3.9118 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2397 -181.4648 -173.2768 4.9947 9.0818 -11.3798

JOB |

Energies

Energy Value Units
SCF Done: -1454.35598368 Eh
Zero-point correction 0.462199 Eh
Thermal correction to Energy 0.493657 Eh
Thermal correction to Enthalpy 0.494601 Eh
Thermal correction to Gibbs Free Energy 0.398042 Eh
Sum of electronic and zero-point Energies -1453.893785 Eh
Sum of electronic and thermal Energies -1453.862326 Eh
Sum of electronic and thermal Enthalpies -1453.861382 Eh
Sum of electronic and thermal Free Energies -1453.957941 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1093 0.4102 3.9118 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2398 -181.4648 -173.2768 4.9947 9.0818 -11.3798

JOB |

Energies

Energy Value Units
SCF Done: -1455.96353415 Eh

Energy Value Units
HF -1455.9635342 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 0.3401 3.7046 3.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8907 -183.1018 -174.0092 4.3000 9.5547 -11.4570

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