GENERAL INFO

Title: /86 86_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475884
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN5
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: -614.237676626 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1669 2.3964 1.8721 4.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9104 -75.4534 -84.2511 -3.8864 -3.3722 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -614.237676626 Eh
Zero-point correction 0.287954 Eh
Thermal correction to Energy 0.304218 Eh
Thermal correction to Enthalpy 0.305163 Eh
Thermal correction to Gibbs Free Energy 0.241974 Eh
Sum of electronic and zero-point Energies -613.949723 Eh
Sum of electronic and thermal Energies -613.933458 Eh
Sum of electronic and thermal Enthalpies -613.932514 Eh
Sum of electronic and thermal Free Energies -613.995703 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1669 2.3964 1.8721 4.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9104 -75.4534 -84.2511 -3.8864 -3.3722 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -614.908113839 Eh

Energy Value Units
HF -614.9081138 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2021 2.3136 1.8722 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1545 -76.3610 -85.3113 -4.1101 -3.3076 -1.8296

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