GENERAL INFO

Title: /101 101_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476191
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BCl2N2O4
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: -1745.17441786 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0850 -0.8107 -0.0627 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -129.9390 -121.5020 3.8498 13.8287 7.2733

JOB |

Energies

Energy Value Units
SCF Done: -1745.17441786 Eh
Zero-point correction 0.267819 Eh
Thermal correction to Energy 0.290813 Eh
Thermal correction to Enthalpy 0.291757 Eh
Thermal correction to Gibbs Free Energy 0.211531 Eh
Sum of electronic and zero-point Energies -1744.906599 Eh
Sum of electronic and thermal Energies -1744.883605 Eh
Sum of electronic and thermal Enthalpies -1744.882661 Eh
Sum of electronic and thermal Free Energies -1744.962887 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0850 -0.8107 -0.0627 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -129.9390 -121.5020 3.8498 13.8287 7.2733

JOB |

Energies

Energy Value Units
SCF Done: -1746.40858619 Eh

Energy Value Units
HF -1746.4085862 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0802 -0.5474 -0.1539 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9242 -130.7183 -122.1511 3.7712 14.0882 7.2628

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