GENERAL INFO

Title: /95 95_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476078
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2O
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: -604.420194617 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -4.9945 1.0995 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5918 -104.4898 -87.4130 6.5249 -2.7827 1.6269

JOB |

Energies

Energy Value Units
SCF Done: -604.420194617 Eh
Zero-point correction 0.344078 Eh
Thermal correction to Energy 0.360738 Eh
Thermal correction to Enthalpy 0.361682 Eh
Thermal correction to Gibbs Free Energy 0.298976 Eh
Sum of electronic and zero-point Energies -604.076117 Eh
Sum of electronic and thermal Energies -604.059457 Eh
Sum of electronic and thermal Enthalpies -604.058512 Eh
Sum of electronic and thermal Free Energies -604.121219 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -4.9945 1.0995 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5918 -104.4898 -87.4130 6.5249 -2.7827 1.6269

JOB |

Energies

Energy Value Units
SCF Done: -605.080766383 Eh

Energy Value Units
HF -605.0807664 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3902 -4.8708 1.1302 5.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0019 -104.7558 -88.0652 6.8006 -2.9522 1.5512

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