GENERAL INFO

Title: /101 101_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476208
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BCl2N3
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: -1423.72130862 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0055 0.0006 -1.1040 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6155 -88.6120 -111.2033 -0.0044 1.7403 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1423.72130862 Eh
Zero-point correction 0.253611 Eh
Thermal correction to Energy 0.272083 Eh
Thermal correction to Enthalpy 0.273027 Eh
Thermal correction to Gibbs Free Energy 0.203518 Eh
Sum of electronic and zero-point Energies -1423.467698 Eh
Sum of electronic and thermal Energies -1423.449225 Eh
Sum of electronic and thermal Enthalpies -1423.448281 Eh
Sum of electronic and thermal Free Energies -1423.517791 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0055 0.0006 -1.1040 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6155 -88.6120 -111.2033 -0.0044 1.7403 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1424.58381683 Eh

Energy Value Units
HF -1424.5838168 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 0.0005 -1.0059 2.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2305 -89.4110 -111.7082 -0.0044 1.8083 0.0060

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