GENERAL INFO

Title: /14 14_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474201
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O
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: -747.049858376 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7230 -1.3188 -0.9658 6.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9465 -89.7328 -98.7314 9.8929 5.0049 -1.1955

JOB |

Energies

Energy Value Units
SCF Done: -747.049858376 Eh
Zero-point correction 0.268127 Eh
Thermal correction to Energy 0.285661 Eh
Thermal correction to Enthalpy 0.286605 Eh
Thermal correction to Gibbs Free Energy 0.219929 Eh
Sum of electronic and zero-point Energies -746.781732 Eh
Sum of electronic and thermal Energies -746.764197 Eh
Sum of electronic and thermal Enthalpies -746.763253 Eh
Sum of electronic and thermal Free Energies -746.829929 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7230 -1.3188 -0.9658 6.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9466 -89.7328 -98.7314 9.8929 5.0049 -1.1955

JOB |

Energies

Energy Value Units
SCF Done: -747.865579849 Eh

Energy Value Units
HF -747.8655798 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8155 -1.3432 -0.9429 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3492 -90.2043 -99.4195 10.1063 5.3139 -1.5307

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