GENERAL INFO

Title: /3 3_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474548
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN7O
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: -909.280700428 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7425 -0.0010 3.1326 11.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3092 -135.3163 -128.2861 -0.0021 -9.6007 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -909.280700428 Eh
Zero-point correction 0.249441 Eh
Thermal correction to Energy 0.269425 Eh
Thermal correction to Enthalpy 0.270370 Eh
Thermal correction to Gibbs Free Energy 0.199198 Eh
Sum of electronic and zero-point Energies -909.031259 Eh
Sum of electronic and thermal Energies -909.011275 Eh
Sum of electronic and thermal Enthalpies -909.010331 Eh
Sum of electronic and thermal Free Energies -909.081503 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7425 -0.0010 3.1326 11.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3092 -135.3163 -128.2861 -0.0021 -9.6007 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -910.280929361 Eh

Energy Value Units
HF -910.2809294 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7977 -0.0010 3.1591 11.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2208 -137.3897 -129.8529 -0.0022 -9.3954 0.0016

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