GENERAL INFO

Title: /115 115_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476513
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H28BN4O3
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: -1132.90200236 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -3.4182 4.1856 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7794 -150.6904 -163.1063 -10.9568 -2.6820 13.7819

JOB |

Energies

Energy Value Units
SCF Done: -1132.90200236 Eh
Zero-point correction 0.446007 Eh
Thermal correction to Energy 0.473871 Eh
Thermal correction to Enthalpy 0.474816 Eh
Thermal correction to Gibbs Free Energy 0.385538 Eh
Sum of electronic and zero-point Energies -1132.455996 Eh
Sum of electronic and thermal Energies -1132.428131 Eh
Sum of electronic and thermal Enthalpies -1132.427187 Eh
Sum of electronic and thermal Free Energies -1132.516465 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -3.4182 4.1856 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7794 -150.6904 -163.1063 -10.9568 -2.6820 13.7819

JOB |

Energies

Energy Value Units
SCF Done: -1134.13749270 Eh

Energy Value Units
HF -1134.1374927 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6338 -3.4268 3.9143 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3542 -151.5673 -164.1061 -11.3167 -2.8221 12.9892

Report data Creative Commons License
This HTML file Creative Commons License