GENERAL INFO

Title: /2 2_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474318
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BN6
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: -818.109490388 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3318 -6.2967 0.5033 12.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2201 -105.4931 -114.7271 0.9682 5.2151 9.8521

JOB |

Energies

Energy Value Units
SCF Done: -818.109490388 Eh
Zero-point correction 0.255244 Eh
Thermal correction to Energy 0.274836 Eh
Thermal correction to Enthalpy 0.275780 Eh
Thermal correction to Gibbs Free Energy 0.202681 Eh
Sum of electronic and zero-point Energies -817.854247 Eh
Sum of electronic and thermal Energies -817.834654 Eh
Sum of electronic and thermal Enthalpies -817.833710 Eh
Sum of electronic and thermal Free Energies -817.906809 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3318 -6.2967 0.5033 12.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2201 -105.4932 -114.7271 0.9682 5.2151 9.8521

JOB |

Energies

Energy Value Units
SCF Done: -819.002601903 Eh

Energy Value Units
HF -819.0026019 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5094 -6.3455 0.6309 12.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9644 -106.5561 -115.5972 0.8565 5.4946 10.3570

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