GENERAL INFO

Title: /101 101_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476192
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: -1745.14878350 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 0.3008 -2.5532 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1547 -123.4107 -129.7572 -0.6776 -5.3017 -4.0938

JOB |

Energies

Energy Value Units
SCF Done: -1745.14878350 Eh
Zero-point correction 0.266214 Eh
Thermal correction to Energy 0.288542 Eh
Thermal correction to Enthalpy 0.289486 Eh
Thermal correction to Gibbs Free Energy 0.213373 Eh
Sum of electronic and zero-point Energies -1744.882570 Eh
Sum of electronic and thermal Energies -1744.860242 Eh
Sum of electronic and thermal Enthalpies -1744.859298 Eh
Sum of electronic and thermal Free Energies -1744.935411 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 0.3008 -2.5532 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1547 -123.4107 -129.7571 -0.6776 -5.3017 -4.0938

JOB |

Energies

Energy Value Units
SCF Done: -1746.38343874 Eh

Energy Value Units
HF -1746.3834387 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8350 0.2693 -2.4210 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2820 -124.4125 -130.4192 -1.0019 -4.9706 -4.0839

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