GENERAL INFO

Title: /64 64_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475374
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O2
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: -676.006706760 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4067 -6.2998 -2.4527 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0173 -83.0957 -88.6910 -3.5220 2.5348 -3.9129

JOB |

Energies

Energy Value Units
SCF Done: -676.006706760 Eh
Zero-point correction 0.280109 Eh
Thermal correction to Energy 0.296981 Eh
Thermal correction to Enthalpy 0.297925 Eh
Thermal correction to Gibbs Free Energy 0.231988 Eh
Sum of electronic and zero-point Energies -675.726598 Eh
Sum of electronic and thermal Energies -675.709726 Eh
Sum of electronic and thermal Enthalpies -675.708782 Eh
Sum of electronic and thermal Free Energies -675.774718 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4067 -6.2998 -2.4527 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0173 -83.0957 -88.6910 -3.5220 2.5348 -3.9129

JOB |

Energies

Energy Value Units
SCF Done: -676.749954809 Eh

Energy Value Units
HF -676.7499548 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 -6.3217 -2.4437 6.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5002 -83.6687 -89.1464 -3.4096 2.3197 -3.9967

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