GENERAL INFO

Title: /101 101_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476204
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BCl2N2
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: -1249.41882513 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 0.0001 0.0000 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2054 -62.1570 -74.5294 -0.0016 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1249.41882513 Eh
Zero-point correction 0.132183 Eh
Thermal correction to Energy 0.143002 Eh
Thermal correction to Enthalpy 0.143946 Eh
Thermal correction to Gibbs Free Energy 0.094979 Eh
Sum of electronic and zero-point Energies -1249.286643 Eh
Sum of electronic and thermal Energies -1249.275823 Eh
Sum of electronic and thermal Enthalpies -1249.274879 Eh
Sum of electronic and thermal Free Energies -1249.323846 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 0.0001 0.0000 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2054 -62.1570 -74.5294 -0.0016 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1250.08905254 Eh

Energy Value Units
HF -1250.0890525 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2229 0.0001 -0.0000 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5532 -62.6961 -74.9752 -0.0016 0.0001 0.0002

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