GENERAL INFO

Title: /114 114_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476471
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BCl3N4
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: -2168.07240286 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5656 -2.1066 -2.0739 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6255 -149.3694 -159.3483 12.9976 4.8793 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -2168.07240286 Eh
Zero-point correction 0.321763 Eh
Thermal correction to Energy 0.345096 Eh
Thermal correction to Enthalpy 0.346041 Eh
Thermal correction to Gibbs Free Energy 0.265360 Eh
Sum of electronic and zero-point Energies -2167.750640 Eh
Sum of electronic and thermal Energies -2167.727306 Eh
Sum of electronic and thermal Enthalpies -2167.726362 Eh
Sum of electronic and thermal Free Energies -2167.807042 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5656 -2.1066 -2.0739 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6255 -149.3694 -159.3483 12.9976 4.8793 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -2169.39219963 Eh

Energy Value Units
HF -2169.3921996 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 -2.0693 -1.9960 4.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -150.1184 -160.0183 13.1829 5.0974 0.3266

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