GENERAL INFO

Title: /1 1_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474071
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BN6O
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: -931.316492477 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8730 -3.2116 0.0272 11.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8366 -123.3296 -120.8421 -12.1216 5.9968 -11.7485

JOB |

Energies

Energy Value Units
SCF Done: -931.316492477 Eh
Zero-point correction 0.265247 Eh
Thermal correction to Energy 0.286574 Eh
Thermal correction to Enthalpy 0.287518 Eh
Thermal correction to Gibbs Free Energy 0.211600 Eh
Sum of electronic and zero-point Energies -931.051245 Eh
Sum of electronic and thermal Energies -931.029918 Eh
Sum of electronic and thermal Enthalpies -931.028974 Eh
Sum of electronic and thermal Free Energies -931.104892 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8730 -3.2116 0.0272 11.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8366 -123.3296 -120.8421 -12.1216 5.9968 -11.7485

JOB |

Energies

Energy Value Units
SCF Done: -932.336995661 Eh

Energy Value Units
HF -932.3369957 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0261 -3.3051 0.0053 11.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5684 -124.5502 -121.7773 -12.5896 6.3018 -12.0687

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