GENERAL INFO

Title: /88 88_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475915
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H22BN4
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: -561.326884782 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0191 -0.0022 1.3222 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9428 -80.6236 -80.7918 0.0002 -0.5048 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -561.326884782 Eh
Zero-point correction 0.318509 Eh
Thermal correction to Energy 0.334558 Eh
Thermal correction to Enthalpy 0.335502 Eh
Thermal correction to Gibbs Free Energy 0.273260 Eh
Sum of electronic and zero-point Energies -561.008376 Eh
Sum of electronic and thermal Energies -560.992327 Eh
Sum of electronic and thermal Enthalpies -560.991383 Eh
Sum of electronic and thermal Free Energies -561.053625 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0191 -0.0022 1.3222 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9428 -80.6236 -80.7918 0.0002 -0.5048 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -561.939474473 Eh

Energy Value Units
HF -561.9394745 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7605 -0.0021 1.4059 5.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7052 -81.3145 -81.8062 0.0004 -0.3381 0.0016

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