GENERAL INFO

Title: /38 38_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474742
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN4
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: -789.725499620 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 -1.3800 -1.6300 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0243 -119.5290 -122.5521 5.4654 2.8086 0.6355

JOB |

Energies

Energy Value Units
SCF Done: -789.725499620 Eh
Zero-point correction 0.351028 Eh
Thermal correction to Energy 0.370620 Eh
Thermal correction to Enthalpy 0.371564 Eh
Thermal correction to Gibbs Free Energy 0.299250 Eh
Sum of electronic and zero-point Energies -789.374472 Eh
Sum of electronic and thermal Energies -789.354880 Eh
Sum of electronic and thermal Enthalpies -789.353935 Eh
Sum of electronic and thermal Free Energies -789.426250 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 -1.3800 -1.6300 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0243 -119.5290 -122.5521 5.4654 2.8086 0.6355

JOB |

Energies

Energy Value Units
SCF Done: -790.571890758 Eh

Energy Value Units
HF -790.5718908 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5542 -1.3748 -1.6509 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4083 -120.2192 -123.0165 5.6985 3.0847 0.5865

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