GENERAL INFO

Title: /104 104_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476264
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H27BN5O
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: -960.601901496 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5087 0.5529 0.0727 11.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0435 -131.8538 -133.4829 0.3313 2.9329 -8.1453

JOB |

Energies

Energy Value Units
SCF Done: -960.601901496 Eh
Zero-point correction 0.420638 Eh
Thermal correction to Energy 0.446475 Eh
Thermal correction to Enthalpy 0.447419 Eh
Thermal correction to Gibbs Free Energy 0.361556 Eh
Sum of electronic and zero-point Energies -960.181264 Eh
Sum of electronic and thermal Energies -960.155427 Eh
Sum of electronic and thermal Enthalpies -960.154483 Eh
Sum of electronic and thermal Free Energies -960.240346 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5087 0.5529 0.0727 11.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0435 -131.8538 -133.4829 0.3313 2.9329 -8.1453

JOB |

Energies

Energy Value Units
SCF Done: -961.643036342 Eh

Energy Value Units
HF -961.6430363 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6001 0.6070 0.1149 11.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2944 -133.7350 -134.4951 -0.0178 2.7294 -8.5015

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