GENERAL INFO

Title: /97 97_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476099
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H26BN2O
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: -643.692078846 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -3.0768 -0.0979 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8241 -113.4081 -91.7965 -3.7263 6.7006 5.6033

JOB |

Energies

Energy Value Units
SCF Done: -643.692078846 Eh
Zero-point correction 0.373071 Eh
Thermal correction to Energy 0.391118 Eh
Thermal correction to Enthalpy 0.392062 Eh
Thermal correction to Gibbs Free Energy 0.325880 Eh
Sum of electronic and zero-point Energies -643.319007 Eh
Sum of electronic and thermal Energies -643.300961 Eh
Sum of electronic and thermal Enthalpies -643.300016 Eh
Sum of electronic and thermal Free Energies -643.366199 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -3.0768 -0.0979 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8241 -113.4081 -91.7965 -3.7263 6.7006 5.6033

JOB |

Energies

Energy Value Units
SCF Done: -644.394719593 Eh

Energy Value Units
HF -644.3947196 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0932 -2.9599 -0.0424 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3831 -113.8970 -92.4683 -3.4845 6.3433 5.4595

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