GENERAL INFO

Title: /1 1_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474070
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: -931.378154564 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8270 -0.9579 0.4965 14.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7667 -125.3183 -137.9339 13.3529 -7.3608 -10.7341

JOB |

Energies

Energy Value Units
SCF Done: -931.378154564 Eh
Zero-point correction 0.268633 Eh
Thermal correction to Energy 0.289481 Eh
Thermal correction to Enthalpy 0.290425 Eh
Thermal correction to Gibbs Free Energy 0.214764 Eh
Sum of electronic and zero-point Energies -931.109521 Eh
Sum of electronic and thermal Energies -931.088674 Eh
Sum of electronic and thermal Enthalpies -931.087729 Eh
Sum of electronic and thermal Free Energies -931.163391 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8270 -0.9579 0.4965 14.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7668 -125.3183 -137.9339 13.3529 -7.3607 -10.7341

JOB |

Energies

Energy Value Units
SCF Done: -932.398508571 Eh

Energy Value Units
HF -932.3985086 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1702 -0.9890 0.4866 15.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8942 -126.2271 -139.2398 13.5829 -7.4506 -11.3648

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