GENERAL INFO

Title: /91 91_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475999
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H14BN2
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: -256.755024841 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 5.3472 0.0004 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8865 -41.6344 -41.1182 -13.8468 -0.0017 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -256.755024841 Eh
Zero-point correction 0.179426 Eh
Thermal correction to Energy 0.189989 Eh
Thermal correction to Enthalpy 0.190934 Eh
Thermal correction to Gibbs Free Energy 0.141638 Eh
Sum of electronic and zero-point Energies -256.575599 Eh
Sum of electronic and thermal Energies -256.565035 Eh
Sum of electronic and thermal Enthalpies -256.564091 Eh
Sum of electronic and thermal Free Energies -256.613387 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 5.3472 0.0004 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8865 -41.6344 -41.1182 -13.8468 -0.0017 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -257.044424216 Eh

Energy Value Units
HF -257.0444242 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 5.0665 0.0003 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4505 -42.0934 -41.7884 -13.2990 -0.0016 -0.0013

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