GENERAL INFO

Title: /4 4_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474788
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN4O2
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: -860.237552414 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1824 5.2153 -0.0234 10.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9662 -98.8741 -116.8277 -2.4565 -5.6680 -7.5185

JOB |

Energies

Energy Value Units
SCF Done: -860.237552414 Eh
Zero-point correction 0.276681 Eh
Thermal correction to Energy 0.296807 Eh
Thermal correction to Enthalpy 0.297752 Eh
Thermal correction to Gibbs Free Energy 0.223909 Eh
Sum of electronic and zero-point Energies -859.960871 Eh
Sum of electronic and thermal Energies -859.940745 Eh
Sum of electronic and thermal Enthalpies -859.939801 Eh
Sum of electronic and thermal Free Energies -860.013643 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1824 5.2153 -0.0234 10.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9662 -98.8741 -116.8277 -2.4565 -5.6680 -7.5185

JOB |

Energies

Energy Value Units
SCF Done: -861.182790585 Eh

Energy Value Units
HF -861.1827906 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3309 5.2251 0.0744 10.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0873 -99.6629 -117.8950 -2.7197 -5.8666 -7.7931

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