GENERAL INFO

Title: /29 29_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474525
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN4
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: -673.122130114 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5807 -1.2457 1.5142 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1399 -93.2357 -94.4516 -9.5590 0.9094 -0.4001

JOB |

Energies

Energy Value Units
SCF Done: -673.122130114 Eh
Zero-point correction 0.285806 Eh
Thermal correction to Energy 0.302946 Eh
Thermal correction to Enthalpy 0.303890 Eh
Thermal correction to Gibbs Free Energy 0.238212 Eh
Sum of electronic and zero-point Energies -672.836324 Eh
Sum of electronic and thermal Energies -672.819184 Eh
Sum of electronic and thermal Enthalpies -672.818240 Eh
Sum of electronic and thermal Free Energies -672.883919 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5807 -1.2457 1.5142 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1399 -93.2357 -94.4516 -9.5590 0.9094 -0.4001

JOB |

Energies

Energy Value Units
SCF Done: -673.849456462 Eh

Energy Value Units
HF -673.8494565 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3390 -1.1801 1.5639 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7523 -94.2143 -95.2483 -10.0469 0.9332 -0.3341

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