GENERAL INFO

Title: /51 51_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475052
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H25BN3O
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: -850.028819849 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2025 0.3234 3.6935 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7774 -127.8103 -120.5929 19.2712 2.6521 -5.0837

JOB |

Energies

Energy Value Units
SCF Done: -850.028819849 Eh
Zero-point correction 0.386726 Eh
Thermal correction to Energy 0.409619 Eh
Thermal correction to Enthalpy 0.410563 Eh
Thermal correction to Gibbs Free Energy 0.331931 Eh
Sum of electronic and zero-point Energies -849.642094 Eh
Sum of electronic and thermal Energies -849.619201 Eh
Sum of electronic and thermal Enthalpies -849.618257 Eh
Sum of electronic and thermal Free Energies -849.696889 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2025 0.3234 3.6935 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7774 -127.8103 -120.5929 19.2712 2.6521 -5.0837

JOB |

Energies

Energy Value Units
SCF Done: -850.948541638 Eh

Energy Value Units
HF -850.9485416 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0159 0.2076 3.5530 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3825 -128.7901 -121.6030 18.7525 2.9121 -5.1467

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